SID24786969

ID: ALA3213206

Cas Number: 343348-18-5

PubChem CID: 9615976

Max Phase: Preclinical

Molecular Formula: C9H11NO3S

Molecular Weight: 213.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(CS(=O)(=O)c1ccccc1)=N\O

Standard InChI:  InChI=1S/C9H11NO3S/c1-8(10-11)7-14(12,13)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/b10-8+

Standard InChI Key:  FGMYBKVSGPOVTM-CSKARUKUSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5988   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -5.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -5.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -3.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  7  1  0
  4  5  1  0
  5 10  2  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
 10 14  1  0
 11 13  2  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213206

   (2E)-1-(Phenylsulfonyl)acetone oxime

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: 213.26

Molecular Weight (Monoisotopic): 213.0460

AlogP: 1.31

#Rotatable Bonds: 3

Polar Surface Area: 66.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.67

CX Basic pKa: 0.97

CX LogP: 1.09

CX LogD: 0.90

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.47

Np Likeness Score: -1.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays