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ASINEX-ZINC00304174

 MMsINC code: MMs00114626
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)Cc1ccccc1
InChI:   InChI=1/C14H14N2O5S/c1-21-14-8-7-12(16(17)18)9-13(14)15-22(19,20)10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -3.83137  SlogP: 2.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732556  Sterimol/B1: 2.53288  Sterimol/B2: 2.57056  Sterimol/B3: 4.58285
  Sterimol/B4: 8.53971  Sterimol/L: 14.5953 
 
 Surface and Volume Properties
  Accessible surface: 521.841  Positive charged surface: 274.069  Negative charged surface: 247.772  Volume: 271.125
  Hydrophobic surface: 365.237  Hydrophilic surface: 156.604
 
 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.