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ASINEX-ZINC04112677

 MMsINC code: MMs00304278
Type: Neutral
Formula: C16H14N3S+
SMILES:   s1c(ccc1\C=C(/C#N)\c1[nH+]c2c([nH]1)cc(cc2)C)C
InChI:   InChI=1/C16H13N3S/c1-10-3-6-14-15(7-10)19-16(18-14)12(9-17)8-13-5-4-11(2)20-13/h3-8H,1-2H3,(H,18,19)/p+1/b12-8-

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Potential Energy
Epot(MMFF94)=29.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -4.84023  SlogP: 3.72452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839648  Sterimol/B1: 2.8613  Sterimol/B2: 3.21341  Sterimol/B3: 4.00863
  Sterimol/B4: 9.4157  Sterimol/L: 12.4426 
 
 Surface and Volume Properties
  Accessible surface: 522.451  Positive charged surface: 296.022  Negative charged surface: 226.43  Volume: 273.25
  Hydrophobic surface: 406.271  Hydrophilic surface: 116.18
 
 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


MMs00304279
ASINEX-ZINC04112677