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PUBCHEM-ZINC02021732

 MMsINC code: MMs02856810
Type: Neutral
Formula: C11H14S2
SMILES:   S1CCSC1c1ccc(cc1C)C
InChI:   InChI=1/C11H14S2/c1-8-3-4-10(9(2)7-8)11-12-5-6-13-11/h3-4,7,11H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -4.31961  SlogP: 3.87754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579811  Sterimol/B1: 2.99787  Sterimol/B2: 3.56927  Sterimol/B3: 3.66993
  Sterimol/B4: 5.72644  Sterimol/L: 12.233 
 
 Surface and Volume Properties
  Accessible surface: 410.187  Positive charged surface: 246.821  Negative charged surface: 163.366  Volume: 207.875
  Hydrophobic surface: 337.984  Hydrophilic surface: 72.203
 
 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.