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CHEMDIV-ZINC06818065

 MMsINC code: MMs01041595
Type: Neutral
Formula: C17H12FN5O2S
SMILES:   S1c2n(N=C1NC(=O)c1ccc(F)cc1)c(nn2)-c1ccc(OC)cc1
InChI:   InChI=1/C17H12FN5O2S/c1-25-13-8-4-10(5-9-13)14-20-21-17-23(14)22-16(26-17)19-15(24)11-2-6-12(18)7-3-11/h2-9H,1H3,(H,19,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.38 g/mol  logS: -6.67511  SlogP: 2.7476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00365569  Sterimol/B1: 2.1594  Sterimol/B2: 2.48764  Sterimol/B3: 2.52806
  Sterimol/B4: 9.0851  Sterimol/L: 17.7274 
 
 Surface and Volume Properties
  Accessible surface: 598.884  Positive charged surface: 307.192  Negative charged surface: 291.692  Volume: 311.25
  Hydrophobic surface: 463.554  Hydrophilic surface: 135.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.