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ANALYTICONDISCOVERY-ZINC05398169

 MMsINC code: MMs00036135
Type: Neutral
Formula: C22H24FN3O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1cc(F)ccc1)c1cccc
c1
InChI:   InChI=1/C22H24FN3O6S/c1-15(22(29)32-2)24-20(27)19-14-25(21(28)16-7-6-8-17(23)13-16)11-12-26(19)33(30,31)18-9-4-3-5-10-18/h3-10,13,15,19H,11-12,14H2,1-2H3,(H,24,27)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.513 g/mol  logS: -4.48469  SlogP: 1.0187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22499  Sterimol/B1: 3.09049  Sterimol/B2: 3.72143  Sterimol/B3: 6.03803
  Sterimol/B4: 10.1566  Sterimol/L: 15.393 
 
 Surface and Volume Properties
  Accessible surface: 701.827  Positive charged surface: 421.145  Negative charged surface: 280.682  Volume: 413.75
  Hydrophobic surface: 556.986  Hydrophilic surface: 144.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.