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ASINEX-ZINC03888904

 MMsINC code: MMs00292048
Type: Neutral
Formula: C13H18N3S+
SMILES:   s1c(C[NH+](C)C)c(nc1N)-c1ccc(cc1)C
InChI:   InChI=1/C13H17N3S/c1-9-4-6-10(7-5-9)12-11(8-16(2)3)17-13(14)15-12/h4-7H,8H2,1-3H3,(H2,14,15)/p+1

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Potential Energy
Epot(MMFF94)=17.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.374 g/mol  logS: -3.44621  SlogP: 1.61162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180637  Sterimol/B1: 3.52476  Sterimol/B2: 3.94719  Sterimol/B3: 4.90214
  Sterimol/B4: 6.09941  Sterimol/L: 12.7489 
 
 Surface and Volume Properties
  Accessible surface: 480.71  Positive charged surface: 349.78  Negative charged surface: 130.93  Volume: 252.625
  Hydrophobic surface: 345.333  Hydrophilic surface: 135.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00292049
ASINEX-ZINC03888904