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ENAMINE-ZINC03207197

 MMsINC code: MMs01306415
Type: Neutral
Formula: C25H19Cl2F3N4O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)\N=C/1\N(Cc2c\1cccc2)c1ncc
(cc1Cl)C(F)(F)F
InChI:   InChI=1/C25H19Cl2F3N4O4S/c26-19-6-5-15(11-21(19)39(36,37)33-7-9-38-10-8-33)24(35)32-22-18-4-2-1-3-16(18)14-34(22)23-20(27)12-17(13-31-23)25(28,29)30/h1-6,11-13H,7-10,14H2/b32-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.417 g/mol  logS: -7.40455  SlogP: 5.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357292  Sterimol/B1: 2.53408  Sterimol/B2: 3.02628  Sterimol/B3: 4.46382
  Sterimol/B4: 11.2894  Sterimol/L: 19.2051 
 
 Surface and Volume Properties
  Accessible surface: 785.253  Positive charged surface: 390.046  Negative charged surface: 395.207  Volume: 467.125
  Hydrophobic surface: 569.393  Hydrophilic surface: 215.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.