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ASINEX-ZINC03899706

 MMsINC code: MMs00292841
Type: Neutral
Formula: C16H14N3S+
SMILES:   s1ccc(C)c1\C=C(\C#N)/c1[nH+]c2c([nH]1)cc(cc2)C
InChI:   InChI=1/C16H13N3S/c1-10-3-4-13-14(7-10)19-16(18-13)12(9-17)8-15-11(2)5-6-20-15/h3-8H,1-2H3,(H,18,19)/p+1/b12-8+

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Potential Energy
Epot(MMFF94)=33.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -4.68731  SlogP: 3.72452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552438  Sterimol/B1: 2.49205  Sterimol/B2: 3.64678  Sterimol/B3: 4.39961
  Sterimol/B4: 5.94043  Sterimol/L: 16.3001 
 
 Surface and Volume Properties
  Accessible surface: 526.3  Positive charged surface: 283.821  Negative charged surface: 242.479  Volume: 274
  Hydrophobic surface: 409.766  Hydrophilic surface: 116.534
 
 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


MMs00292842
ASINEX-ZINC03899706