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PUBCHEM-ZINC02021727

 MMsINC code: MMs02856807
Type: Neutral
Formula: C11H14S2
SMILES:   S1C(SCC1C)c1ccc(cc1)C
InChI:   InChI=1/C11H14S2/c1-8-3-5-10(6-4-8)11-12-7-9(2)13-11/h3-6,9,11H,7H2,1-2H3/t9-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -4.1729  SlogP: 3.95762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600456  Sterimol/B1: 3.04008  Sterimol/B2: 3.30658  Sterimol/B3: 4.02872
  Sterimol/B4: 4.6777  Sterimol/L: 13.6401 
 
 Surface and Volume Properties
  Accessible surface: 426.21  Positive charged surface: 248.312  Negative charged surface: 177.897  Volume: 208
  Hydrophobic surface: 338.134  Hydrophilic surface: 88.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.