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PUBCHEM-ZINC06302785

 MMsINC code: MMs03668035
Type: Ionized
Formula: C11H13O2S-
SMILES:   S(Cc1ccccc1C)CCC(=O)[O-]
InChI:   InChI=1/C11H14O2S/c1-9-4-2-3-5-10(9)8-14-7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -2.96245  SlogP: 1.63462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573919  Sterimol/B1: 2.22638  Sterimol/B2: 2.88136  Sterimol/B3: 3.0925
  Sterimol/B4: 6.43931  Sterimol/L: 14.6727 
 
 Surface and Volume Properties
  Accessible surface: 432.028  Positive charged surface: 237.462  Negative charged surface: 194.566  Volume: 206.625
  Hydrophobic surface: 304.581  Hydrophilic surface: 127.447
 
 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:


MMs03668034
PUBCHEM-ZINC06302785