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KEYORGANICS-ZINC01396041

 MMsINC code: MMs02103130
Type: Neutral
Formula: C17H15F3N2O5S
SMILES:   S(=O)(=O)(C1NC(=O)N(C1O)c1ccc(OC(F)(F)F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C17H15F3N2O5S/c1-10-2-8-13(9-3-10)28(25,26)14-15(23)22(16(24)21-14)11-4-6-12(7-5-11)27-17(18,19)20/h2-9,14-15,23H,1H3,(H,21,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.376 g/mol  logS: -4.62824  SlogP: 2.96152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027069  Sterimol/B1: 2.6417  Sterimol/B2: 2.68878  Sterimol/B3: 4.2909
  Sterimol/B4: 5.66622  Sterimol/L: 19.8511 
 
 Surface and Volume Properties
  Accessible surface: 596.6  Positive charged surface: 258.631  Negative charged surface: 337.969  Volume: 327.5
  Hydrophobic surface: 335.561  Hydrophilic surface: 261.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.