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ENAMINE-ZINC03431261

 MMsINC code: MMs01437765
Type: Neutral
Formula: C17H12ClF6N3O5S
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)CNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)
(F)F
InChI:   InChI=1/C17H12ClF6N3O5S/c18-11-1-2-13(25-6-11)27-14(28)8-32-15(29)7-26-33(30,31)12-4-9(16(19,20)21)3-10(5-12)17(22,23)24/h1-6,26H,7-8H2,(H,25,27,28)

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Potential Energy
Epot(MMFF94)=80.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.806 g/mol  logS: -5.52797  SlogP: 3.8558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503851  Sterimol/B1: 4.06977  Sterimol/B2: 5.0798  Sterimol/B3: 5.24099
  Sterimol/B4: 5.2855  Sterimol/L: 20.8763 
 
 Surface and Volume Properties
  Accessible surface: 713.707  Positive charged surface: 263.117  Negative charged surface: 450.59  Volume: 368.375
  Hydrophobic surface: 314.501  Hydrophilic surface: 399.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.