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PUBCHEM-ZINC01139426

 MMsINC code: MMs02777721
Type: Neutral
Formula: C22H21ClN2O4S
SMILES:   Clc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C22H21ClN2O4S/c1-16(17-7-3-2-4-8-17)25-30(27,28)19-13-11-18(12-14-19)29-15-22(26)24-21-10-6-5-9-20(21)23/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.939 g/mol  logS: -6.09907  SlogP: 4.4925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683541  Sterimol/B1: 2.53863  Sterimol/B2: 5.04339  Sterimol/B3: 6.12171
  Sterimol/B4: 6.2513  Sterimol/L: 19.2583 
 
 Surface and Volume Properties
  Accessible surface: 721.099  Positive charged surface: 358.265  Negative charged surface: 362.834  Volume: 396.25
  Hydrophobic surface: 585.536  Hydrophilic surface: 135.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.