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ENAMINE-ZINC03888857

 MMsINC code: MMs01529896
Type: Neutral
Formula: C8H9N3O6S
SMILES:   S(=O)(=O)(N)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,(H,12,13)(H2,9,16,17)

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Potential Energy
Epot(MMFF94)=47.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.241 g/mol  logS: -2.19402  SlogP: -0.2613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408974  Sterimol/B1: 2.48449  Sterimol/B2: 2.63276  Sterimol/B3: 3.37373
  Sterimol/B4: 6.61201  Sterimol/L: 14.2756 
 
 Surface and Volume Properties
  Accessible surface: 439.758  Positive charged surface: 200.874  Negative charged surface: 238.884  Volume: 205.25
  Hydrophobic surface: 121.336  Hydrophilic surface: 318.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01529897
ENAMINE-ZINC03888857