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ENAMINE-ZINC03184342

 MMsINC code: MMs01298838
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H16N2O5S/c1-11(2)22-15-6-4-3-5-14(15)16-23(20,21)13-9-7-12(8-10-13)17(18)19/h3-11,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -4.54175  SlogP: 3.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231885  Sterimol/B1: 4.10029  Sterimol/B2: 4.54311  Sterimol/B3: 5.47194
  Sterimol/B4: 5.99923  Sterimol/L: 13.7117 
 
 Surface and Volume Properties
  Accessible surface: 542.344  Positive charged surface: 264.526  Negative charged surface: 277.819  Volume: 290
  Hydrophobic surface: 340.768  Hydrophilic surface: 201.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.