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ENAMINE-ZINC03430595

 MMsINC code: MMs01437293
Type: Neutral
Formula: C21H19ClN2O6S
SMILES:   Clc1ccc(NC(=O)C(OC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)C)cc1
InChI:   InChI=1/C21H19ClN2O6S/c1-14(20(25)24-17-8-6-16(22)7-9-17)30-21(26)15-4-10-19(11-5-15)31(27,28)23-13-18-3-2-12-29-18/h2-12,14,23H,13H2,1H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.91 g/mol  logS: -6.18199  SlogP: 3.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668956  Sterimol/B1: 2.01335  Sterimol/B2: 3.96061  Sterimol/B3: 6.09445
  Sterimol/B4: 7.36751  Sterimol/L: 22.6119 
 
 Surface and Volume Properties
  Accessible surface: 740.628  Positive charged surface: 339.236  Negative charged surface: 401.392  Volume: 397.5
  Hydrophobic surface: 553.431  Hydrophilic surface: 187.197
 
 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.