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ASINEX-ZINC04595316

 MMsINC code: MMs00354392
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1)=N/N=C/c1occc1
InChI:   InChI=1/C15H13N3O2S/c19-14-13(9-11-5-2-1-3-6-11)21-15(17-14)18-16-10-12-7-4-8-20-12/h1-8,10,13H,9H2,(H,17,18,19)/b16-10+/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -5.02995  SlogP: 2.44377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159403  Sterimol/B1: 2.71401  Sterimol/B2: 3.14784  Sterimol/B3: 3.26773
  Sterimol/B4: 6.10157  Sterimol/L: 18.54 
 
 Surface and Volume Properties
  Accessible surface: 548.216  Positive charged surface: 285.796  Negative charged surface: 262.42  Volume: 273.75
  Hydrophobic surface: 392.171  Hydrophilic surface: 156.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.