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IFLAB-ZINC04376832

 MMsINC code: MMs02050469
Type: Neutral
Formula: C17H11FN4O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1n2N=C(C=Cc2nn1)c1occc1
InChI:   InChI=1/C17H11FN4O2S/c18-12-5-3-11(4-6-12)14(23)10-25-17-20-19-16-8-7-13(21-22(16)17)15-2-1-9-24-15/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.365 g/mol  logS: -6.41231  SlogP: 3.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00175772  Sterimol/B1: 2.37382  Sterimol/B2: 2.37527  Sterimol/B3: 2.54475
  Sterimol/B4: 7.844  Sterimol/L: 19.873 
 
 Surface and Volume Properties
  Accessible surface: 591.021  Positive charged surface: 265.428  Negative charged surface: 325.593  Volume: 304
  Hydrophobic surface: 447.843  Hydrophilic surface: 143.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.