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OTAVA-ZINC00945481

 MMsINC code: MMs02557189
Type: Neutral
Formula: C19H15F3N4O4S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C19H15F3N4O4S/c1-30-17-10-16(23-11-24-17)26-31(28,29)15-7-5-14(6-8-15)25-18(27)12-3-2-4-13(9-12)19(20,21)22/h2-11H,1H3,(H,25,27)(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.413 g/mol  logS: -5.64902  SlogP: 3.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423071  Sterimol/B1: 2.11652  Sterimol/B2: 2.60895  Sterimol/B3: 4.60812
  Sterimol/B4: 9.04522  Sterimol/L: 19.8625 
 
 Surface and Volume Properties
  Accessible surface: 669.183  Positive charged surface: 342.441  Negative charged surface: 326.742  Volume: 361.5
  Hydrophobic surface: 385.65  Hydrophilic surface: 283.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.