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PUBCHEM-ZINC04526642

 MMsINC code: MMs03128215
Type: Neutral
Formula: C9H12S2
SMILES:   SCc1cc(cc(c1)C)CS
InChI:   InChI=1/C9H12S2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4,10-11H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -3.78284  SlogP: 3.38742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0991731  Sterimol/B1: 1.969  Sterimol/B2: 2.61755  Sterimol/B3: 3.33909
  Sterimol/B4: 6.99138  Sterimol/L: 10.9815 
 
 Surface and Volume Properties
  Accessible surface: 396.291  Positive charged surface: 232.512  Negative charged surface: 163.779  Volume: 182
  Hydrophobic surface: 279.703  Hydrophilic surface: 116.588
 
 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.