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IFLAB-ZINC02709578

 MMsINC code: MMs01997964
Type: Neutral
Formula: C20H17F3N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)c
c1
InChI:   InChI=1/C20H17F3N4O5S/c1-31-17-11-16(25-19(26-17)32-2)27-33(29,30)15-8-6-14(7-9-15)24-18(28)12-4-3-5-13(10-12)20(21,22)23/h3-11H,1-2H3,(H,24,28)(H,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.439 g/mol  logS: -6.30114  SlogP: 3.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578025  Sterimol/B1: 2.29872  Sterimol/B2: 3.01155  Sterimol/B3: 6.092
  Sterimol/B4: 8.44602  Sterimol/L: 19.9275 
 
 Surface and Volume Properties
  Accessible surface: 705.806  Positive charged surface: 378.523  Negative charged surface: 327.283  Volume: 387.5
  Hydrophobic surface: 435.341  Hydrophilic surface: 270.465
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.