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PUBCHEM-ZINC02173399

 MMsINC code: MMs02881079
Type: Neutral
Formula: C12H18S
SMILES:   S(CCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C12H18S/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -4.43962  SlogP: 4.13322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340563  Sterimol/B1: 2.64148  Sterimol/B2: 2.73248  Sterimol/B3: 3.35214
  Sterimol/B4: 5.15867  Sterimol/L: 14.7878 
 
 Surface and Volume Properties
  Accessible surface: 447.262  Positive charged surface: 275.623  Negative charged surface: 171.639  Volume: 217.25
  Hydrophobic surface: 372.922  Hydrophilic surface: 74.34
 
 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.