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MAYBRIDGE-ZINC01031990

 MMsINC code: MMs02149709
Type: Neutral
Formula: C16H13F3N4O3S
SMILES:   s1nnc(C)c1-c1n(nc(C)c1C(OC)=O)-c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C16H13F3N4O3S/c1-8-12(15(24)25-3)13(14-9(2)20-22-27-14)23(21-8)10-4-6-11(7-5-10)26-16(17,18)19/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.365 g/mol  logS: -4.79488  SlogP: 4.11274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10015  Sterimol/B1: 2.43637  Sterimol/B2: 3.57256  Sterimol/B3: 4.71057
  Sterimol/B4: 8.75874  Sterimol/L: 16.4362 
 
 Surface and Volume Properties
  Accessible surface: 576.053  Positive charged surface: 285.719  Negative charged surface: 290.334  Volume: 314.875
  Hydrophobic surface: 365.958  Hydrophilic surface: 210.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.