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CHEMBRIDGE-ZINC04797172

 MMsINC code: MMs00786929
Type: Neutral
Formula: C9H12OS
SMILES:   S(=O)(CCC)c1ccccc1
InChI:   InChI=1/C9H12OS/c1-2-8-11(10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -2.20403  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845319  Sterimol/B1: 2.2374  Sterimol/B2: 3.5048  Sterimol/B3: 3.84004
  Sterimol/B4: 4.26321  Sterimol/L: 12.5935 
 
 Surface and Volume Properties
  Accessible surface: 373.29  Positive charged surface: 240.033  Negative charged surface: 133.258  Volume: 171
  Hydrophobic surface: 304.492  Hydrophilic surface: 68.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.