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PUBCHEM-ZINC03200334

 MMsINC code: MMs03007454
Type: Ionized
Formula: C13H8ClO2S-
SMILES:   Clc1ccc(Sc2ccc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C13H9ClO2S/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.724 g/mol  logS: -5.19428  SlogP: 2.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143953  Sterimol/B1: 2.99518  Sterimol/B2: 3.18718  Sterimol/B3: 4.7457
  Sterimol/B4: 5.29949  Sterimol/L: 14.2298 
 
 Surface and Volume Properties
  Accessible surface: 456.027  Positive charged surface: 171.485  Negative charged surface: 284.542  Volume: 229.125
  Hydrophobic surface: 331.089  Hydrophilic surface: 124.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03007453
PUBCHEM-ZINC03200334