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PUBCHEM-ZINC04652642

 MMsINC code: MMs03147031
Type: Neutral
Formula: C12H16S2
SMILES:   S1CCSC1c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H16S2/c1-8-6-9(2)11(10(3)7-8)12-13-4-5-14-12/h6-7,12H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -4.79353  SlogP: 4.18596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617793  Sterimol/B1: 3.59269  Sterimol/B2: 3.61163  Sterimol/B3: 3.65786
  Sterimol/B4: 5.62609  Sterimol/L: 12.3954 
 
 Surface and Volume Properties
  Accessible surface: 425.442  Positive charged surface: 263.491  Negative charged surface: 161.951  Volume: 225.25
  Hydrophobic surface: 362.737  Hydrophilic surface: 62.705
 
 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.