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PUBCHEM-ZINC03650450

 MMsINC code: MMs03033843
Type: Neutral
Formula: C20H19F3N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(cc3)C(F)(F)F)C(=O)c2c(S(=O)(=O)N2CCOCC
2)c1C
InChI:   InChI=1/C20H19F3N4O5S2/c1-12-17(34(30,31)27-6-8-32-9-7-27)16-18(33-12)24-11-26(19(16)29)10-15(28)25-14-4-2-13(3-5-14)20(21,22)23/h2-5,11H,6-10H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=117.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.521 g/mol  logS: -5.51816  SlogP: 3.16202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987361  Sterimol/B1: 3.15984  Sterimol/B2: 3.18332  Sterimol/B3: 5.80356
  Sterimol/B4: 8.28633  Sterimol/L: 19.5718 
 
 Surface and Volume Properties
  Accessible surface: 700.635  Positive charged surface: 379.286  Negative charged surface: 321.349  Volume: 405.125
  Hydrophobic surface: 451.841  Hydrophilic surface: 248.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.