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NCID-ZINC03814440

 MMsINC code: MMs02381073
Type: Neutral
Formula: C16H10N2O5S
SMILES:   S(O)(=O)(=O)c1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)C/2=O)cc1
InChI:   InChI=1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

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Potential Energy
Epot(MMFF94)=97.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.331 g/mol  logS: -4.38495  SlogP: 1.3392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134515  Sterimol/B1: 2.40596  Sterimol/B2: 3.18588  Sterimol/B3: 3.36843
  Sterimol/B4: 7.28931  Sterimol/L: 15.0074 
 
 Surface and Volume Properties
  Accessible surface: 517.469  Positive charged surface: 258.417  Negative charged surface: 259.052  Volume: 273.625
  Hydrophobic surface: 283.164  Hydrophilic surface: 234.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02381074
NCID-ZINC03814440