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CHEMBRIDGE-ZINC01143360

 MMsINC code: MMs00670618
Type: Neutral
Formula: C20H11F3N2O5S
SMILES:   S1\C(=C\c2ccc(Oc3ccc(cc3[N+](=O)[O-])C(F)(F)F)cc2)\C(=O)N(CC
#C)C1=O
InChI:   InChI=1/C20H11F3N2O5S/c1-2-9-24-18(26)17(31-19(24)27)10-12-3-6-14(7-4-12)30-16-8-5-13(20(21,22)23)11-15(16)25(28)29/h1,3-8,10-11H,9H2/b17-10-

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Potential Energy
Epot(MMFF94)=106.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.377 g/mol  logS: -7.53281  SlogP: 5.38691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451943  Sterimol/B1: 3.14591  Sterimol/B2: 4.54823  Sterimol/B3: 4.85813
  Sterimol/B4: 4.93368  Sterimol/L: 20.1956 
 
 Surface and Volume Properties
  Accessible surface: 659.884  Positive charged surface: 227.569  Negative charged surface: 432.315  Volume: 353.875
  Hydrophobic surface: 348.722  Hydrophilic surface: 311.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.