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ENAMINE-ZINC03277315

 MMsINC code: MMs01345906
Type: Neutral
Formula: C23H20ClF2N3O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(ccc2)C(=O)NN\C(=C/C)\c2ccc(OC(F)F)cc2
)cc1
InChI:   InChI=1/C23H20ClF2N3O4S/c1-2-21(15-6-12-19(13-7-15)33-23(25)26)27-28-22(30)16-4-3-5-20(14-16)34(31,32)29-18-10-8-17(24)9-11-18/h2-14,23,27,29H,1H3,(H,28,30)/b21-2-

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Potential Energy
Epot(MMFF94)=150.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.945 g/mol  logS: -6.10531  SlogP: 5.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524442  Sterimol/B1: 2.5708  Sterimol/B2: 5.08768  Sterimol/B3: 5.72708
  Sterimol/B4: 7.5531  Sterimol/L: 21.7903 
 
 Surface and Volume Properties
  Accessible surface: 741.723  Positive charged surface: 335.719  Negative charged surface: 406.004  Volume: 425.375
  Hydrophobic surface: 505.51  Hydrophilic surface: 236.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.