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CHEMDIV-ZINC04767849

 MMsINC code: MMs00953052
Type: Neutral
Formula: C24H18ClN3O5S
SMILES:   Clc1ccc(NC(=O)CS(=O)(=O)c2nc(cn2-c2ccccc2)-c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C24H18ClN3O5S/c25-17-7-9-18(10-8-17)26-23(29)14-34(30,31)24-27-20(13-28(24)19-4-2-1-3-5-19)16-6-11-21-22(12-16)33-15-32-21/h1-13H,14-15H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.943 g/mol  logS: -7.5304  SlogP: 4.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324088  Sterimol/B1: 2.43748  Sterimol/B2: 2.75355  Sterimol/B3: 4.42803
  Sterimol/B4: 11.0943  Sterimol/L: 21.1874 
 
 Surface and Volume Properties
  Accessible surface: 750.676  Positive charged surface: 380.034  Negative charged surface: 370.643  Volume: 421.125
  Hydrophobic surface: 592.388  Hydrophilic surface: 158.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.