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IFLAB-ZINC04137793

 MMsINC code: MMs02020626
Type: Neutral
Formula: C16H11FN4O2S
SMILES:   s1c2cc(F)ccc2nc1Nc1oc(nn1)-c1cc(OC)ccc1
InChI:   InChI=1/C16H11FN4O2S/c1-22-11-4-2-3-9(7-11)14-20-21-15(23-14)19-16-18-12-6-5-10(17)8-13(12)24-16/h2-8H,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.354 g/mol  logS: -7.20618  SlogP: 4.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00160367  Sterimol/B1: 2.37446  Sterimol/B2: 2.37467  Sterimol/B3: 2.6959
  Sterimol/B4: 5.8041  Sterimol/L: 19.3813 
 
 Surface and Volume Properties
  Accessible surface: 569.779  Positive charged surface: 321.779  Negative charged surface: 248  Volume: 291
  Hydrophobic surface: 431.005  Hydrophilic surface: 138.774
 
 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.