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PUBCHEM-ZINC06293073

 MMsINC code: MMs03660548
Type: Neutral
Formula: C10H14S
SMILES:   S=C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C10H14S/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.23651  SlogP: 2.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.951597  Sterimol/B1: 2.12353  Sterimol/B2: 3.59656  Sterimol/B3: 3.78882
  Sterimol/B4: 7.38652  Sterimol/L: 7.3056 
 
 Surface and Volume Properties
  Accessible surface: 332.919  Positive charged surface: 221.377  Negative charged surface: 111.542  Volume: 165.625
  Hydrophobic surface: 267.002  Hydrophilic surface: 65.917
 
 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.