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ENAMINE-ZINC05072098

 MMsINC code: MMs01583248
Type: Neutral
Formula: C16H14N3S+
SMILES:   s1ccc(C)c1\C=C(/C#N)\c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C16H13N3S/c1-11-7-8-20-15(11)9-12(10-17)16-18-13-5-3-4-6-14(13)19(16)2/h3-9H,1-2H3/p+1/b12-9+

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Potential Energy
Epot(MMFF94)=36.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -4.1074  SlogP: 3.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737129  Sterimol/B1: 2.89659  Sterimol/B2: 3.06232  Sterimol/B3: 5.48492
  Sterimol/B4: 5.9037  Sterimol/L: 15.3966 
 
 Surface and Volume Properties
  Accessible surface: 514.902  Positive charged surface: 285.299  Negative charged surface: 229.603  Volume: 276.25
  Hydrophobic surface: 410.929  Hydrophilic surface: 103.973
 
 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


MMs01583249
ENAMINE-ZINC05072098