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ENAMINE-ZINC03344488

 MMsINC code: MMs01385264
Type: Neutral
Formula: C24H19FN2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCc1ccc(cc1)C#N)=O)cccc2)c1ccccc1F
InChI:   InChI=1/C24H19FN2O4S/c25-21-7-3-4-8-23(21)32(29,30)27-15-20-6-2-1-5-19(20)13-22(27)24(28)31-16-18-11-9-17(14-26)10-12-18/h1-12,22H,13,15-16H2/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=104.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.49 g/mol  logS: -6.07219  SlogP: 4.08915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114528  Sterimol/B1: 2.19541  Sterimol/B2: 3.95961  Sterimol/B3: 4.40704
  Sterimol/B4: 9.48545  Sterimol/L: 18.4579 
 
 Surface and Volume Properties
  Accessible surface: 692.953  Positive charged surface: 370.037  Negative charged surface: 322.916  Volume: 397.25
  Hydrophobic surface: 547.901  Hydrophilic surface: 145.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.