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ENAMINE-ZINC02149993

 MMsINC code: MMs01248194
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H18N2O4S/c24-21(25)20(12-16-13-22-19-8-4-3-7-18(16)19)23-28(26,27)17-10-9-14-5-1-2-6-15(14)11-17/h1-11,13,20,22-23H,12H2,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.21585  SlogP: 3.29527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829844  Sterimol/B1: 3.71067  Sterimol/B2: 3.85848  Sterimol/B3: 4.53195
  Sterimol/B4: 5.01349  Sterimol/L: 17.1805 
 
 Surface and Volume Properties
  Accessible surface: 606.682  Positive charged surface: 318.73  Negative charged surface: 277.432  Volume: 351.5
  Hydrophobic surface: 438.563  Hydrophilic surface: 168.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01248195
ENAMINE-ZINC02149993