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ENAMINE-ZINC03232308

 MMsINC code: MMs01319791
Type: Neutral
Formula: C21H16Cl4N2O4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C(=O)Nc1cc(Cl)cc(Cl)c
1
InChI:   InChI=1/C21H16Cl4N2O4S/c1-2-31-16-5-3-14(4-6-16)27-32(29,30)20-10-17(18(24)11-19(20)25)21(28)26-15-8-12(22)7-13(23)9-15/h3-11,27H,2H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.247 g/mol  logS: -8.33146  SlogP: 6.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167482  Sterimol/B1: 2.29072  Sterimol/B2: 4.57101  Sterimol/B3: 5.72382
  Sterimol/B4: 11.9416  Sterimol/L: 14.8939 
 
 Surface and Volume Properties
  Accessible surface: 741.518  Positive charged surface: 296.569  Negative charged surface: 444.949  Volume: 424.25
  Hydrophobic surface: 612.675  Hydrophilic surface: 128.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.