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CHEMSTAR-ZINC00187915

 MMsINC code: MMs01073532
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O6S/c18-15(19)10-14(11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=38.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -3.65875  SlogP: 2.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165228  Sterimol/B1: 2.88014  Sterimol/B2: 3.59876  Sterimol/B3: 5.14106
  Sterimol/B4: 6.32798  Sterimol/L: 15.7523 
 
 Surface and Volume Properties
  Accessible surface: 529.551  Positive charged surface: 249.366  Negative charged surface: 280.185  Volume: 289.75
  Hydrophobic surface: 307.877  Hydrophilic surface: 221.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01073533
CHEMSTAR-ZINC00187915