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ASINEX-ZINC04967933

 MMsINC code: MMs00416806
Type: Neutral
Formula: C16H13FN4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(ccn1)-c1ccc(F)cc1)C
InChI:   InChI=1/C16H13FN4OS2/c1-10-8-23-16(19-10)21-14(22)9-24-15-18-7-6-13(20-15)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.38223  SlogP: 3.77842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00269741  Sterimol/B1: 2.37511  Sterimol/B2: 2.5121  Sterimol/B3: 4.68967
  Sterimol/B4: 4.8934  Sterimol/L: 21.1158 
 
 Surface and Volume Properties
  Accessible surface: 611.266  Positive charged surface: 325.399  Negative charged surface: 280.556  Volume: 311.75
  Hydrophobic surface: 471.833  Hydrophilic surface: 139.433
 
 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.