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NCID-ZINC01671316

 MMsINC code: MMs02307317
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=47.8714 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: 0.173042  Sterimol/B1: 2.42129  Sterimol/B2: 4.68952  Sterimol/B3: 5.31387
  Sterimol/B4: 5.42443  Sterimol/L: 12.7488 
 
 Surface and Volume Properties
  Accessible surface: 482.337  Positive charged surface: 264.819  Negative charged surface: 217.519  Volume: 247
  Hydrophobic surface: 244.302  Hydrophilic surface: 238.035
 
 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


MMs02307318
NCID-ZINC01671316