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CHEMBRIDGE-ZINC02869371

 MMsINC code: MMs00730016
Type: Neutral
Formula: C14H12FN5OS2
SMILES:   s1cc(nc1NC(=O)CSc1nncn1C)-c1ccc(F)cc1
InChI:   InChI=1/C14H12FN5OS2/c1-20-8-16-19-14(20)23-7-12(21)18-13-17-11(6-22-13)9-2-4-10(15)5-3-9/h2-6,8H,7H2,1H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -5.65849  SlogP: 3.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00313089  Sterimol/B1: 2.37616  Sterimol/B2: 2.51311  Sterimol/B3: 3.0125
  Sterimol/B4: 5.48586  Sterimol/L: 19.973 
 
 Surface and Volume Properties
  Accessible surface: 573.331  Positive charged surface: 321.326  Negative charged surface: 252.005  Volume: 295.125
  Hydrophobic surface: 428.923  Hydrophilic surface: 144.408
 
 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.