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PUBCHEM-ZINC06031128

 MMsINC code: MMs03503661
Type: Neutral
Formula: C10H18S
SMILES:   S1C2CC(CCC2C)C1(C)C
InChI:   InChI=1/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.6197  SlogP: 3.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311152  Sterimol/B1: 2.90657  Sterimol/B2: 3.35675  Sterimol/B3: 4.16729
  Sterimol/B4: 4.80277  Sterimol/L: 10.0915 
 
 Surface and Volume Properties
  Accessible surface: 353.408  Positive charged surface: 249.926  Negative charged surface: 103.482  Volume: 182
  Hydrophobic surface: 272.882  Hydrophilic surface: 80.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.