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PUBCHEM-ZINC02017973

 MMsINC code: MMs02853665
Type: Neutral
Formula: C9H16S2
SMILES:   S1CCSC12CC(CCC2)C
InChI:   InChI=1/C9H16S2/c1-8-3-2-4-9(7-8)10-5-6-11-9/h8H,2-7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.359 g/mol  logS: -3.76546  SlogP: 3.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166054  Sterimol/B1: 2.45179  Sterimol/B2: 3.28343  Sterimol/B3: 3.90113
  Sterimol/B4: 6.03864  Sterimol/L: 10.5771 
 
 Surface and Volume Properties
  Accessible surface: 368.67  Positive charged surface: 265.256  Negative charged surface: 103.413  Volume: 186.375
  Hydrophobic surface: 289.282  Hydrophilic surface: 79.388
 
 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.