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ASINEX-ZINC00799436

 MMsINC code: MMs00169419
Type: Neutral
Formula: C19H14IN3OS
SMILES:   Ic1ccc(NC(=O)c2sc3n(nc(c3c2)C)-c2ccccc2)cc1
InChI:   InChI=1/C19H14IN3OS/c1-12-16-11-17(18(24)21-14-9-7-13(20)8-10-14)25-19(16)23(22-12)15-5-3-2-4-6-15/h2-11H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.311 g/mol  logS: -7.23154  SlogP: 5.25232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182756  Sterimol/B1: 1.969  Sterimol/B2: 2.54671  Sterimol/B3: 3.31137
  Sterimol/B4: 9.48234  Sterimol/L: 19.8157 
 
 Surface and Volume Properties
  Accessible surface: 633.896  Positive charged surface: 265.509  Negative charged surface: 362.71  Volume: 348.375
  Hydrophobic surface: 583.374  Hydrophilic surface: 50.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.