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CHEMBRIDGE-ZINC04996302

 MMsINC code: MMs00823862
Type: Neutral
Formula: C13H18N2S+2
SMILES:   s1c2c([n+](CC)c1\C=C\[NH+](C)C)cccc2
InChI:   InChI=1/C13H17N2S/c1-4-15-11-7-5-6-8-12(11)16-13(15)9-10-14(2)3/h5-10H,4H2,1-3H3/q+1/p+1

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Potential Energy
Epot(MMFF94)=58.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.367 g/mol  logS: -2.21827  SlogP: 1.5903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580838  Sterimol/B1: 2.55153  Sterimol/B2: 2.81701  Sterimol/B3: 3.52413
  Sterimol/B4: 7.50516  Sterimol/L: 14.1159 
 
 Surface and Volume Properties
  Accessible surface: 474.873  Positive charged surface: 344.581  Negative charged surface: 130.292  Volume: 246.125
  Hydrophobic surface: 378.047  Hydrophilic surface: 96.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00823863
CHEMBRIDGE-ZINC04996302