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PUBCHEM-ZINC05735603

 MMsINC code: MMs03365524
Type: Neutral
Formula: C9H16S2
SMILES:   S1CCSC12CCCCC2C
InChI:   InChI=1/C9H16S2/c1-8-4-2-3-5-9(8)10-6-7-11-9/h8H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.359 g/mol  logS: -3.45201  SlogP: 3.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191004  Sterimol/B1: 2.36014  Sterimol/B2: 3.47632  Sterimol/B3: 3.67849
  Sterimol/B4: 6.2894  Sterimol/L: 10.3648 
 
 Surface and Volume Properties
  Accessible surface: 358.958  Positive charged surface: 262.318  Negative charged surface: 96.6394  Volume: 186.625
  Hydrophobic surface: 289.649  Hydrophilic surface: 69.309
 
 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.