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SIAL-ZINC04571163

 MMsINC code: MMs03923895
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)=51.4505 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: 0.0477942  Sterimol/B1: 2.16888  Sterimol/B2: 3.08656  Sterimol/B3: 3.36251
  Sterimol/B4: 4.72047  Sterimol/L: 11.0884 
 
 Surface and Volume Properties
  Accessible surface: 353.343  Positive charged surface: 190.174  Negative charged surface: 163.169  Volume: 159.125
  Hydrophobic surface: 328.404  Hydrophilic surface: 24.939
 
 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.