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ASINEX-ZINC04344167

 MMsINC code: MMs00326384
Type: Ionized
Formula: C11H11N2O6S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -2.89734  SlogP: -0.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19493  Sterimol/B1: 2.42496  Sterimol/B2: 2.90347  Sterimol/B3: 5.17555
  Sterimol/B4: 6.4924  Sterimol/L: 12.0554 
 
 Surface and Volume Properties
  Accessible surface: 443.019  Positive charged surface: 195.235  Negative charged surface: 247.784  Volume: 234.5
  Hydrophobic surface: 248.328  Hydrophilic surface: 194.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00326383
ASINEX-ZINC04344167