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NCID-ZINC04804173

 MMsINC code: MMs02408468
Type: Neutral
Formula: C23H17N3O5S
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(NC(=O)c3ccccc3)c2)c(O)c1N=Nc1ccccc1
InChI:   InChI=1/C23H17N3O5S/c27-22-19-12-11-18(24-23(28)15-7-3-1-4-8-15)13-16(19)14-20(32(29,30)31)21(22)26-25-17-9-5-2-6-10-17/h1-14,27H,(H,24,28)(H,29,30,31)/b26-25+

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Potential Energy
Epot(MMFF94)=115.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.471 g/mol  logS: -6.81367  SlogP: 4.8941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865709  Sterimol/B1: 2.74322  Sterimol/B2: 3.36308  Sterimol/B3: 4.67486
  Sterimol/B4: 6.70837  Sterimol/L: 22.4511 
 
 Surface and Volume Properties
  Accessible surface: 691.146  Positive charged surface: 342.166  Negative charged surface: 340.59  Volume: 388.625
  Hydrophobic surface: 520.778  Hydrophilic surface: 170.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02408469
NCID-ZINC04804173