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CHEMDIV-ZINC05108367

 MMsINC code: MMs00989637
Type: Neutral
Formula: C17H13FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2ccc(F)cc2)cc1
InChI:   InChI=1/C17H13FN4O2S/c18-12-3-1-11(2-4-12)8-19-16(23)9-22-17(24)14-7-15-13(5-6-25-15)21(14)10-20-22/h1-7,10H,8-9H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.381 g/mol  logS: -4.25897  SlogP: 2.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277664  Sterimol/B1: 2.63719  Sterimol/B2: 3.25321  Sterimol/B3: 3.93251
  Sterimol/B4: 5.07712  Sterimol/L: 20.0112 
 
 Surface and Volume Properties
  Accessible surface: 583.239  Positive charged surface: 297.782  Negative charged surface: 285.457  Volume: 305.5
  Hydrophobic surface: 451.474  Hydrophilic surface: 131.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.