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PUBCHEM-ZINC05649278

 MMsINC code: MMs03335373
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+/m0/s1

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Potential Energy
Epot(MMFF94)=25.8216 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: 0.0653933  Sterimol/B1: 2.83601  Sterimol/B2: 3.0287  Sterimol/B3: 3.1069
  Sterimol/B4: 5.03959  Sterimol/L: 13.5427 
 
 Surface and Volume Properties
  Accessible surface: 406.496  Positive charged surface: 278.143  Negative charged surface: 128.353  Volume: 201.125
  Hydrophobic surface: 285.811  Hydrophilic surface: 120.685
 
 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.