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PUBCHEM-ZINC00106937

 MMsINC code: MMs02633034
Type: Neutral
Formula: C13H17N2S2+
SMILES:   s1cc[n+](CC)c1\C=C\C=C\1/SC=CN/1CC
InChI:   InChI=1/C13H17N2S2/c1-3-14-8-10-16-12(14)6-5-7-13-15(4-2)9-11-17-13/h5-11H,3-4H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=62.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.425 g/mol  logS: -2.1993  SlogP: 3.7164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424684  Sterimol/B1: 2.00828  Sterimol/B2: 2.56668  Sterimol/B3: 4.19602
  Sterimol/B4: 6.47445  Sterimol/L: 14.2898 
 
 Surface and Volume Properties
  Accessible surface: 507.707  Positive charged surface: 292.769  Negative charged surface: 214.938  Volume: 267.5
  Hydrophobic surface: 392.231  Hydrophilic surface: 115.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.