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ASINEX-ZINC00323742

 MMsINC code: MMs00118691
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N2O6S/c15-12(16)11-3-1-2-8-13(11)21(19,20)10-6-4-9(5-7-10)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=74.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -2.83866  SlogP: 1.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215571  Sterimol/B1: 3.55227  Sterimol/B2: 4.46677  Sterimol/B3: 5.05316
  Sterimol/B4: 5.5006  Sterimol/L: 12.5714 
 
 Surface and Volume Properties
  Accessible surface: 460.868  Positive charged surface: 244.748  Negative charged surface: 216.119  Volume: 251.875
  Hydrophobic surface: 266.312  Hydrophilic surface: 194.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00118692
ASINEX-ZINC00323742