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PUBCHEM-ZINC05648626

 MMsINC code: MMs03335083
Type: Neutral
Formula: C9H18S2
SMILES:   S1C(CSC1C(CCC)C)C
InChI:   InChI=1/C9H18S2/c1-4-5-7(2)9-10-6-8(3)11-9/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.375 g/mol  logS: -3.69227  SlogP: 3.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819867  Sterimol/B1: 2.86703  Sterimol/B2: 3.02719  Sterimol/B3: 3.3993
  Sterimol/B4: 4.25672  Sterimol/L: 13.6263 
 
 Surface and Volume Properties
  Accessible surface: 406.121  Positive charged surface: 283.459  Negative charged surface: 122.662  Volume: 199
  Hydrophobic surface: 290.528  Hydrophilic surface: 115.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.