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PUBCHEM-ZINC00241757

 MMsINC code: MMs02644828
Type: Neutral
Formula: C14H8ClNO2S
SMILES:   Clc1cc2nc(sc2cc1)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H8ClNO2S/c15-10-5-6-12-11(7-10)16-13(19-12)8-1-3-9(4-2-8)14(17)18/h1-7H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.742 g/mol  logS: -5.45934  SlogP: 4.3149  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09502e-07  Sterimol/B1: 2.17846  Sterimol/B2: 2.19154  Sterimol/B3: 2.60439
  Sterimol/B4: 5.56531  Sterimol/L: 16.4024 
 
 Surface and Volume Properties
  Accessible surface: 479.005  Positive charged surface: 205.828  Negative charged surface: 273.177  Volume: 244.375
  Hydrophobic surface: 360.081  Hydrophilic surface: 118.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02644829
PUBCHEM-ZINC00241757