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KEYORGANICS-ZINC01390007

MMsINC code: MMs02098972

Type: Neutral
Formula: C14H10N4OS
SMILES:   s1cccc1C(=O)Nc1nc(ncc1)-c1cccnc1
InChI:   InChI=1/C14H10N4OS/c19-14(11-4-2-8-20-11)18-12-5-7-16-13(17-12)10-3-1-6-15-9-10/h1-9H,(H,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.327 g/mol  logS: -3.80318  SlogP: 2.8524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000375014  Sterimol/B1: 2.12057  Sterimol/B2: 2.25285  Sterimol/B3: 3.61032
  Sterimol/B4: 6.70585  Sterimol/L: 16.2044 
 
 Surface and Volume Properties
  Accessible surface: 490.908  Positive charged surface: 287.941  Negative charged surface: 197.431  Volume: 253
  Hydrophobic surface: 410.494  Hydrophilic surface: 80.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.