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PUBCHEM-ZINC06019647

 MMsINC code: MMs03494919
Type: Neutral
Formula: C9H10S
SMILES:   S(\C=C\c1ccccc1)C
InChI:   InChI=1/C9H10S/c1-10-8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -2.62289  SlogP: 3.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00929396  Sterimol/B1: 2.37467  Sterimol/B2: 2.37544  Sterimol/B3: 3.79096
  Sterimol/B4: 4.10436  Sterimol/L: 12.5517 
 
 Surface and Volume Properties
  Accessible surface: 360.956  Positive charged surface: 178.404  Negative charged surface: 182.552  Volume: 160.875
  Hydrophobic surface: 318.039  Hydrophilic surface: 42.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.