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ENAMINE-ZINC02149995

 MMsINC code: MMs01248197
Type: Ionized
Formula: C21H17N2O4S-
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)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.4763  SlogP: 1.96057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248198  Sterimol/B1: 4.31097  Sterimol/B2: 4.40322  Sterimol/B3: 4.91706
  Sterimol/B4: 6.70793  Sterimol/L: 14.2927 
 
 Surface and Volume Properties
  Accessible surface: 544.515  Positive charged surface: 273.434  Negative charged surface: 263.084  Volume: 351.75
  Hydrophobic surface: 372.642  Hydrophilic surface: 171.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01248196
ENAMINE-ZINC02149995