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ENAMINE-ZINC03888857

 MMsINC code: MMs01529897
Type: Ionized
Formula: C8H7N3O6S-2
SMILES:   S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(NCC(=O)[O-])cc1
InChI:   InChI=1/C8H9N3O6S/c9-18(16,17)5-1-2-6(10-4-8(12)13)7(3-5)11(14)15/h1-3,10H,4H2,(H3,9,12,13,16,17)/p-2

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Potential Energy
Epot(MMFF94)=76.0968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.225 g/mol  logS: -2.47886  SlogP: -1.2718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488452  Sterimol/B1: 2.49086  Sterimol/B2: 2.62341  Sterimol/B3: 3.61515
  Sterimol/B4: 6.51047  Sterimol/L: 13.5032 
 
 Surface and Volume Properties
  Accessible surface: 426.165  Positive charged surface: 141.378  Negative charged surface: 284.787  Volume: 202.5
  Hydrophobic surface: 149.65  Hydrophilic surface: 276.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 5  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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Parent related molecule:


MMs01529896
ENAMINE-ZINC03888857