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PUBCHEM-ZINC00672798

 MMsINC code: MMs02724808
Type: Neutral
Formula: C21H18F4N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2cc(OC(F)(F)C(F)F)c
cc2)cc1
InChI:   InChI=1/C21H18F4N4O6S/c1-33-17-11-16(27-20(28-17)34-2)29-36(31,32)15-8-6-13(7-9-15)26-18(30)12-4-3-5-14(10-12)35-21(24,25)19(22)23/h3-11,19H,1-2H3,(H,26,30)(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.455 g/mol  logS: -6.58238  SlogP: 4.6234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448314  Sterimol/B1: 2.31172  Sterimol/B2: 2.67135  Sterimol/B3: 6.18175
  Sterimol/B4: 8.60184  Sterimol/L: 22.2128 
 
 Surface and Volume Properties
  Accessible surface: 757.09  Positive charged surface: 409.696  Negative charged surface: 347.393  Volume: 416.25
  Hydrophobic surface: 454.443  Hydrophilic surface: 302.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.