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PUBCHEM-ZINC00155934

 MMsINC code: MMs02635901
Type: Ionized
Formula: C9H9O2S-
SMILES:   S(C)c1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -2.6976  SlogP: 0.70087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104984  Sterimol/B1: 3.08297  Sterimol/B2: 3.23803  Sterimol/B3: 3.47566
  Sterimol/B4: 4.40791  Sterimol/L: 11.6742 
 
 Surface and Volume Properties
  Accessible surface: 369.865  Positive charged surface: 175.273  Negative charged surface: 194.592  Volume: 170.5
  Hydrophobic surface: 241.193  Hydrophilic surface: 128.672
 
 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:


MMs02635900
PUBCHEM-ZINC00155934