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ENAMINE-ZINC02622146

 MMsINC code: MMs01256096
Type: Neutral
Formula: C23H20ClN3O4S3
SMILES:   Clc1sc(S(=O)(=O)\N=C/2\NC=C(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)C
=C\2)cc1
InChI:   InChI=1/C23H20ClN3O4S3/c24-21-12-14-23(32-21)33(28,29)26-22-13-11-20(15-25-22)34(30,31)27(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-15H,16-17H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.081 g/mol  logS: -7.32801  SlogP: 5.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634712  Sterimol/B1: 2.13083  Sterimol/B2: 4.02161  Sterimol/B3: 4.73663
  Sterimol/B4: 8.69922  Sterimol/L: 21.8359 
 
 Surface and Volume Properties
  Accessible surface: 735.665  Positive charged surface: 296.287  Negative charged surface: 439.378  Volume: 446
  Hydrophobic surface: 609.791  Hydrophilic surface: 125.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.