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CHEMBRIDGE-ZINC00407379

 MMsINC code: MMs00612251
Type: Neutral
Formula: C16H14N3S+
SMILES:   s1c2c(nc1CCc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C16H13N3S/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16/h1-8H,9-10H2,(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=30.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.99334  SlogP: 3.37684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138486  Sterimol/B1: 2.78238  Sterimol/B2: 2.86518  Sterimol/B3: 3.29274
  Sterimol/B4: 4.69881  Sterimol/L: 17.7973 
 
 Surface and Volume Properties
  Accessible surface: 533.311  Positive charged surface: 318.409  Negative charged surface: 214.902  Volume: 268.125
  Hydrophobic surface: 442.989  Hydrophilic surface: 90.322
 
 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


MMs00612252
CHEMBRIDGE-ZINC00407379