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NCID-ZINC01571296

 MMsINC code: MMs02231437
Type: Neutral
Formula: C9H10N2O6S
SMILES:   S(=O)(=O)(CC(N)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O6S/c10-8(9(12)13)5-18(16,17)7-3-1-6(2-4-7)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -2.003  SlogP: -0.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943278  Sterimol/B1: 2.61835  Sterimol/B2: 3.70033  Sterimol/B3: 3.85781
  Sterimol/B4: 4.77004  Sterimol/L: 13.6794 
 
 Surface and Volume Properties
  Accessible surface: 445.952  Positive charged surface: 199.272  Negative charged surface: 246.68  Volume: 211.875
  Hydrophobic surface: 170.803  Hydrophilic surface: 275.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02231438
NCID-ZINC01571296