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KEYORGANICS-ZINC01405847

 MMsINC code: MMs02109240
Type: Neutral
Formula: C20H16F4N2O3S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)-c1n(c(C)c(c1)/C(=N\O)/C(F)(F)F)-c1ccc
(F)cc1
InChI:   InChI=1/C20H16F4N2O3S/c1-12-17(19(25-27)20(22,23)24)11-18(26(12)15-7-5-14(21)6-8-15)13-3-9-16(10-4-13)30(2,28)29/h3-11,27H,1-2H3/b25-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.417 g/mol  logS: -5.89333  SlogP: 5.15582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688964  Sterimol/B1: 3.37045  Sterimol/B2: 3.73438  Sterimol/B3: 5.8054
  Sterimol/B4: 6.58328  Sterimol/L: 16.9192 
 
 Surface and Volume Properties
  Accessible surface: 633.659  Positive charged surface: 275.017  Negative charged surface: 358.642  Volume: 358.125
  Hydrophobic surface: 405.245  Hydrophilic surface: 228.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.