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MAYBRIDGE-ZINC01605957

 MMsINC code: MMs02157948
Type: Ionized
Formula: C10H11O2S-
SMILES:   S(CCc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -2.66808  SlogP: 0.71217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638562  Sterimol/B1: 2.12505  Sterimol/B2: 3.63281  Sterimol/B3: 3.65301
  Sterimol/B4: 3.90419  Sterimol/L: 13.9692 
 
 Surface and Volume Properties
  Accessible surface: 414.904  Positive charged surface: 207.322  Negative charged surface: 207.582  Volume: 187.125
  Hydrophobic surface: 286.943  Hydrophilic surface: 127.961
 
 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:


MMs02157947
MAYBRIDGE-ZINC01605957