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PUBCHEM-ZINC05138836

 MMsINC code: MMs03210845
Type: Neutral
Formula: C10H18S
SMILES:   SC12CC(CCC1C)C2(C)C
InChI:   InChI=1/C10H18S/c1-7-4-5-8-6-10(7,11)9(8,2)3/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.88062  SlogP: 3.131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.416043  Sterimol/B1: 3.39448  Sterimol/B2: 3.91799  Sterimol/B3: 4.05597
  Sterimol/B4: 5.02132  Sterimol/L: 9.73916 
 
 Surface and Volume Properties
  Accessible surface: 352.43  Positive charged surface: 200.726  Negative charged surface: 101.106  Volume: 183.125
  Hydrophobic surface: 265.991  Hydrophilic surface: 86.439
 
 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.