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PUBCHEM-ZINC00392642

 MMsINC code: MMs02672244
Type: Neutral
Formula: C10H14S2
SMILES:   SCc1cc(CS)c(cc1C)C
InChI:   InChI=1/C10H14S2/c1-7-3-8(2)10(6-12)4-9(7)5-11/h3-4,11-12H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -4.25676  SlogP: 3.69584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0770167  Sterimol/B1: 2.5024  Sterimol/B2: 3.25188  Sterimol/B3: 3.81573
  Sterimol/B4: 5.3929  Sterimol/L: 11.282 
 
 Surface and Volume Properties
  Accessible surface: 406.747  Positive charged surface: 236.136  Negative charged surface: 170.611  Volume: 198
  Hydrophobic surface: 297.626  Hydrophilic surface: 109.121
 
 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.