SID7973747

ID: ALA3207416

PubChem CID: 6891473

Max Phase: Preclinical

Molecular Formula: C8H10N2O3S2

Molecular Weight: 246.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCNS(=O)(=O)c1sccc1/C=N/O

Standard InChI:  InChI=1S/C8H10N2O3S2/c1-2-4-10-15(12,13)8-7(6-9-11)3-5-14-8/h2-3,5-6,10-11H,1,4H2/b9-6+

Standard InChI Key:  AMCACGRZXWSTFB-RMKNXTFCSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.6306   -2.2444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -3.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -3.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -3.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -2.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -3.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035   -4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1  8  1  0
  2  8  1  0
  2 11  1  0
  5  7  1  0
  6 13  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 12  1  0
 10 11  2  0
 13 14  1  0
 14 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3207416

   N-Allyl-3-[(hydroxyimino)methyl]-2-thiophenesulfonamide

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: 246.31

Molecular Weight (Monoisotopic): 246.0133

AlogP: 1.02

#Rotatable Bonds: 5

Polar Surface Area: 78.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.53

CX Basic pKa: 0.66

CX LogP: 1.20

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.35

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays