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MAYBRIDGE-ZINC01027253

 MMsINC code: MMs02148770
Type: Neutral
Formula: C15H15F3N4O4S
SMILES:   S(=O)(=O)(NNc1nc(C(F)(F)F)c(cn1)C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C15H15F3N4O4S/c1-3-26-13(23)11-8-19-14(20-12(11)15(16,17)18)21-22-27(24,25)10-6-4-9(2)5-7-10/h4-8,22H,3H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=89.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.369 g/mol  logS: -4.92358  SlogP: 2.59742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249701  Sterimol/B1: 3.28875  Sterimol/B2: 3.39389  Sterimol/B3: 3.99522
  Sterimol/B4: 6.51518  Sterimol/L: 19.8059 
 
 Surface and Volume Properties
  Accessible surface: 630.277  Positive charged surface: 340.952  Negative charged surface: 289.324  Volume: 318.125
  Hydrophobic surface: 364.772  Hydrophilic surface: 265.505
 
 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.