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MAYBRIDGE-ZINC00173532

MMsINC code: MMs02147174

Type: Ionized
Formula: C13H9O2S-
SMILES:   s1cccc1\C=C\c1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)/p-1/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.66868  SlogP: 2.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068108  Sterimol/B1: 2.49691  Sterimol/B2: 3.34131  Sterimol/B3: 3.72855
  Sterimol/B4: 6.46473  Sterimol/L: 13.7021 
 
 Surface and Volume Properties
  Accessible surface: 440.954  Positive charged surface: 184.828  Negative charged surface: 256.126  Volume: 214.375
  Hydrophobic surface: 358.609  Hydrophilic surface: 82.345
 
 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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MMs02147173
MAYBRIDGE-ZINC00173532