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ASINEX-ZINC01126710

 MMsINC code: MMs00229186
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-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1989 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: 0.0974191  Sterimol/B1: 2.40873  Sterimol/B2: 2.85902  Sterimol/B3: 5.36103
  Sterimol/B4: 7.47886  Sterimol/L: 16.9471 
 
 Surface and Volume Properties
  Accessible surface: 586.633  Positive charged surface: 318.728  Negative charged surface: 267.905  Volume: 312.875
  Hydrophobic surface: 327.021  Hydrophilic surface: 259.612
 
 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


MMs00229187
ASINEX-ZINC01126710