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PUBCHEM-ZINC05751876

 MMsINC code: MMs03371147
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6927 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: 0.227928  Sterimol/B1: 2.13446  Sterimol/B2: 2.80391  Sterimol/B3: 4.09648
  Sterimol/B4: 5.72478  Sterimol/L: 10.1019 
 
 Surface and Volume Properties
  Accessible surface: 360.415  Positive charged surface: 258.125  Negative charged surface: 102.29  Volume: 186.375
  Hydrophobic surface: 291.186  Hydrophilic surface: 69.229
 
 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.