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ASINEX-ZINC01126711

 MMsINC code: MMs00229188
Type: Neutral
Formula: C17H12F2N2O5S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(OC(F)F)cc1)c1ncccc1C(O)=O
InChI:   InChI=1/C17H12F2N2O5S/c18-17(19)26-10-5-3-9(4-6-10)21-13(22)8-12(15(21)23)27-14-11(16(24)25)2-1-7-20-14/h1-7,12,17H,8H2,(H,24,25)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.354 g/mol  logS: -3.87156  SlogP: 3.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13865  Sterimol/B1: 2.3725  Sterimol/B2: 3.05638  Sterimol/B3: 5.83032
  Sterimol/B4: 7.54478  Sterimol/L: 16.3013 
 
 Surface and Volume Properties
  Accessible surface: 585.331  Positive charged surface: 316.855  Negative charged surface: 268.476  Volume: 314.375
  Hydrophobic surface: 325.268  Hydrophilic surface: 260.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00229189
ASINEX-ZINC01126711