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PUBCHEM-ZINC02043244

 MMsINC code: MMs02863963
Type: Neutral
Formula: C13H12O2S
SMILES:   s1cccc1C(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C13H12O2S/c14-13(15)11(12-7-4-8-16-12)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,14,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.303 g/mol  logS: -2.92635  SlogP: 3.15897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950104  Sterimol/B1: 3.35569  Sterimol/B2: 3.53986  Sterimol/B3: 3.60899
  Sterimol/B4: 4.63908  Sterimol/L: 13.7549 
 
 Surface and Volume Properties
  Accessible surface: 436.433  Positive charged surface: 222.099  Negative charged surface: 214.334  Volume: 220.25
  Hydrophobic surface: 366.679  Hydrophilic surface: 69.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02863964
PUBCHEM-ZINC02043244