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PUBCHEM-ZINC06071052

 MMsINC code: MMs03523882
Type: Neutral
Formula: C10H14S
SMILES:   S(C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C10H14S/c1-8(2)11-10-6-4-9(3)5-7-10/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.53462  SlogP: 3.49552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684571  Sterimol/B1: 2.64365  Sterimol/B2: 3.42531  Sterimol/B3: 3.91865
  Sterimol/B4: 3.98052  Sterimol/L: 12.3404 
 
 Surface and Volume Properties
  Accessible surface: 385.549  Positive charged surface: 235.848  Negative charged surface: 149.7  Volume: 183.25
  Hydrophobic surface: 316.595  Hydrophilic surface: 68.954
 
 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.