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NCID-ZINC05125016

 MMsINC code: MMs02444133
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1c2c(cccc2)c([N+](=O)[O-])cc1C)c1ccccc1
InChI:   InChI=1/C19H16N2O6S/c1-13-11-17(21(24)25)15-9-5-6-10-16(15)19(13)20(12-18(22)23)28(26,27)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=120.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -5.94672  SlogP: 3.33632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227254  Sterimol/B1: 2.46084  Sterimol/B2: 4.75932  Sterimol/B3: 5.92377
  Sterimol/B4: 7.36586  Sterimol/L: 14.0354 
 
 Surface and Volume Properties
  Accessible surface: 566.007  Positive charged surface: 265.118  Negative charged surface: 294.873  Volume: 337.375
  Hydrophobic surface: 367.577  Hydrophilic surface: 198.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02444134
NCID-ZINC05125016