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ANALYTICONDISCOVERY-ZINC04235380

 MMsINC code: MMs00031394
Type: Neutral
Formula: C17H21F3N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3cc(ccc3)C(F)(F)F)C2OC1)CCC
InChI:   InChI=1/C17H21F3N2O6S/c1-2-6-29(24,25)22-12-8-26-15-13(9-27-14(12)15)28-16(23)21-11-5-3-4-10(7-11)17(18,19)20/h3-5,7,12-15,22H,2,6,8-9H2,1H3,(H,21,23)/t12-,13+,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=77.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.423 g/mol  logS: -3.64074  SlogP: 2.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275526  Sterimol/B1: 2.5006  Sterimol/B2: 2.58163  Sterimol/B3: 4.35147
  Sterimol/B4: 6.33531  Sterimol/L: 21.6116 
 
 Surface and Volume Properties
  Accessible surface: 676.293  Positive charged surface: 388.59  Negative charged surface: 287.702  Volume: 352.125
  Hydrophobic surface: 391.844  Hydrophilic surface: 284.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.