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ENAMINE-ZINC03269571

 MMsINC code: MMs01341641
Type: Neutral
Formula: C22H16Cl3N3O5S2
SMILES:   Clc1cc(Cl)c(Cl)cc1NC(=O)CSc1oc2c(n1)cc(S(=O)(=O)Nc1ccccc1OC)
cc2
InChI:   InChI=1/C22H16Cl3N3O5S2/c1-32-19-5-3-2-4-16(19)28-35(30,31)12-6-7-20-18(8-12)27-22(33-20)34-11-21(29)26-17-10-14(24)13(23)9-15(17)25/h2-10,28H,11H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.877 g/mol  logS: -9.54955  SlogP: 6.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064421  Sterimol/B1: 2.47683  Sterimol/B2: 3.38407  Sterimol/B3: 7.3221
  Sterimol/B4: 7.38731  Sterimol/L: 21.448 
 
 Surface and Volume Properties
  Accessible surface: 800.153  Positive charged surface: 360.34  Negative charged surface: 439.813  Volume: 447.75
  Hydrophobic surface: 600.654  Hydrophilic surface: 199.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.