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NCID-ZINC01695088

 MMsINC code: MMs02326133
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C13H12N2O4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,14H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=43.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -2.737  SlogP: 1.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236282  Sterimol/B1: 2.5307  Sterimol/B2: 4.46016  Sterimol/B3: 5.26511
  Sterimol/B4: 5.62946  Sterimol/L: 12.1019 
 
 Surface and Volume Properties
  Accessible surface: 486.33  Positive charged surface: 267.016  Negative charged surface: 219.314  Volume: 247.75
  Hydrophobic surface: 246.056  Hydrophilic surface: 240.274
 
 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


MMs02326134
NCID-ZINC01695088