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PUBCHEM-ZINC02021739

 MMsINC code: MMs02856817
Type: Neutral
Formula: C8H16S2
SMILES:   S1CCSC1C(CCC)C
InChI:   InChI=1/C8H16S2/c1-3-4-7(2)8-9-5-6-10-8/h7-8H,3-6H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.348 g/mol  logS: -3.36506  SlogP: 3.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784119  Sterimol/B1: 2.6089  Sterimol/B2: 2.94189  Sterimol/B3: 3.0474
  Sterimol/B4: 5.19494  Sterimol/L: 12.3005 
 
 Surface and Volume Properties
  Accessible surface: 380.106  Positive charged surface: 263.436  Negative charged surface: 116.67  Volume: 182.375
  Hydrophobic surface: 271.391  Hydrophilic surface: 108.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.