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ASINEX-ZINC04937164

 MMsINC code: MMs00405839
Type: Neutral
Formula: C17H16N3S+
SMILES:   s1c2c(nc1CCCc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C17H15N3S/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17/h1-4,6-9H,5,10-11H2,(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=33.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -4.19511  SlogP: 3.76694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061826  Sterimol/B1: 2.56289  Sterimol/B2: 3.4136  Sterimol/B3: 4.77074
  Sterimol/B4: 4.91987  Sterimol/L: 17.741 
 
 Surface and Volume Properties
  Accessible surface: 560.05  Positive charged surface: 343.387  Negative charged surface: 216.663  Volume: 286.75
  Hydrophobic surface: 469.942  Hydrophilic surface: 90.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00405840
ASINEX-ZINC04937164