SID24782331

ID: ALA3192016

PubChem CID: 6906366

Max Phase: Preclinical

Molecular Formula: C15H15N3O2S2

Molecular Weight: 333.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(S(=O)(=O)N/N=c2\sc3ccccc3n2C)c1

Standard InChI:  InChI=1S/C15H15N3O2S2/c1-11-6-5-7-12(10-11)22(19,20)17-16-15-18(2)13-8-3-4-9-14(13)21-15/h3-10,17H,1-2H3/b16-15-

Standard InChI Key:  CQVNLFQSBWVCNE-NXVVXOECSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.3215    1.3677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    0.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    0.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886    3.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884    4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 11  1  0
  2  9  1  0
  2 10  1  0
  5  8  1  0
  5  9  1  0
  5 16  1  0
  6  7  1  0
  6  9  2  0
  8 10  1  0
  8 12  2  0
 10 13  2  0
 11 14  1  0
 11 15  2  0
 12 18  1  0
 13 19  1  0
 14 17  2  0
 15 20  1  0
 17 21  1  0
 17 22  1  0
 18 19  2  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3192016

   3-methyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 333.44

Molecular Weight (Monoisotopic): 333.0606

AlogP: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 63.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: 1.53

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays