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ASINEX-ZINC03833369

 MMsINC code: MMs00290429
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChI:   InChI=1/C13H12N2O5S/c1-20-12-6-8-13(9-7-12)21(18,19)14-10-2-4-11(5-3-10)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.88733  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116895  Sterimol/B1: 3.30123  Sterimol/B2: 3.72131  Sterimol/B3: 3.9624
  Sterimol/B4: 7.17681  Sterimol/L: 14.213 
 
 Surface and Volume Properties
  Accessible surface: 492.859  Positive charged surface: 254.198  Negative charged surface: 238.661  Volume: 256.125
  Hydrophobic surface: 318.772  Hydrophilic surface: 174.087
 
 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.