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ENAMINE-ZINC03314357

 MMsINC code: MMs01365961
Type: Neutral
Formula: C22H23FN2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1F)C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C22H23FN2O5S/c23-18-9-8-17(14-20(18)31(28,29)24-11-4-1-5-12-24)22(27)30-15-21(26)25-13-10-16-6-2-3-7-19(16)25/h2-3,6-9,14H,1,4-5,10-13,15H2

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Potential Energy
Epot(MMFF94)=82.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.499 g/mol  logS: -4.80361  SlogP: 2.74637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278404  Sterimol/B1: 2.42483  Sterimol/B2: 3.95468  Sterimol/B3: 4.0513
  Sterimol/B4: 8.15811  Sterimol/L: 20.5405 
 
 Surface and Volume Properties
  Accessible surface: 692.641  Positive charged surface: 425.326  Negative charged surface: 267.316  Volume: 390.875
  Hydrophobic surface: 564.489  Hydrophilic surface: 128.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.