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ASINEX-ZINC00294825

 MMsINC code: MMs00111713
Type: Neutral
Formula: C13H17N2S+
SMILES:   S(C1CCCCC1)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C13H16N2S/c1-2-6-10(7-3-1)16-13-14-11-8-4-5-9-12(11)15-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=5.82632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -4.87447  SlogP: 3.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896137  Sterimol/B1: 3.0143  Sterimol/B2: 3.0162  Sterimol/B3: 4.44558
  Sterimol/B4: 4.6422  Sterimol/L: 13.8015 
 
 Surface and Volume Properties
  Accessible surface: 465.28  Positive charged surface: 319.683  Negative charged surface: 145.597  Volume: 235.25
  Hydrophobic surface: 369.62  Hydrophilic surface: 95.66
 
 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


MMs00111714
ASINEX-ZINC00294825