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ASINEX-ZINC00323749

 MMsINC code: MMs00118695
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N2O6S/c15-12(16)9-2-1-7-13(8-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=35.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -2.39337  SlogP: 1.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831755  Sterimol/B1: 3.10454  Sterimol/B2: 3.4219  Sterimol/B3: 4.12072
  Sterimol/B4: 5.61765  Sterimol/L: 14.9811 
 
 Surface and Volume Properties
  Accessible surface: 491.934  Positive charged surface: 245.988  Negative charged surface: 245.946  Volume: 254.25
  Hydrophobic surface: 264.733  Hydrophilic surface: 227.201
 
 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


MMs00118696
ASINEX-ZINC00323749