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PUBCHEM-ZINC01017268

 MMsINC code: MMs02757840
Type: Neutral
Formula: C13H9N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(N2C(=O)c3c(nccc3)C2=O)cc1
InChI:   InChI=1/C13H9N3O4S/c14-21(19,20)9-5-3-8(4-6-9)16-12(17)10-2-1-7-15-11(10)13(16)18/h1-7H,(H2,14,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.298 g/mol  logS: -2.87998  SlogP: 0.5296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207536  Sterimol/B1: 2.9644  Sterimol/B2: 2.98019  Sterimol/B3: 3.44699
  Sterimol/B4: 4.54599  Sterimol/L: 15.6724 
 
 Surface and Volume Properties
  Accessible surface: 473.622  Positive charged surface: 244.843  Negative charged surface: 228.779  Volume: 243
  Hydrophobic surface: 246.29  Hydrophilic surface: 227.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02757841
PUBCHEM-ZINC01017268