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PUBCHEM-ZINC06071615

 MMsINC code: MMs03524441
Type: Neutral
Formula: C10H14S
SMILES:   S(C(C)C)c1cc(ccc1)C
InChI:   InChI=1/C10H14S/c1-8(2)11-10-6-4-5-9(3)7-10/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0319 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: 0.0727712  Sterimol/B1: 2.167  Sterimol/B2: 3.14794  Sterimol/B3: 3.44424
  Sterimol/B4: 5.94083  Sterimol/L: 11.7884 
 
 Surface and Volume Properties
  Accessible surface: 386.101  Positive charged surface: 234.365  Negative charged surface: 151.737  Volume: 182.75
  Hydrophobic surface: 316.018  Hydrophilic surface: 70.083
 
 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.