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ASINEX-ZINC03899815

 MMsINC code: MMs00292895
Type: Neutral
Formula: C15H12N3S+
SMILES:   s1cccc1\C=C(\C#N)/c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C15H11N3S/c1-18-14-7-3-2-6-13(14)17-15(18)11(10-16)9-12-5-4-8-19-12/h2-9H,1H3/p+1/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.94693  SlogP: 3.47728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541004  Sterimol/B1: 2.05201  Sterimol/B2: 3.52204  Sterimol/B3: 4.34357
  Sterimol/B4: 6.83261  Sterimol/L: 15.4979 
 
 Surface and Volume Properties
  Accessible surface: 493.527  Positive charged surface: 263.216  Negative charged surface: 230.311  Volume: 259
  Hydrophobic surface: 382.61  Hydrophilic surface: 110.917
 
 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


MMs00292896
ASINEX-ZINC03899815