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PUBCHEM-ZINC06533475

 MMsINC code: MMs03785763
Type: Neutral
Formula: C16H13N3O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C16H13N3O4S/c1-10(20)19-24(22,23)12-8-6-11(7-9-12)17-15-13-4-2-3-5-14(13)18-16(15)21/h2-9H,1H3,(H,19,20)(H,17,18,21)

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Potential Energy
Epot(MMFF94)=61.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -4.31759  SlogP: 1.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718004  Sterimol/B1: 2.51451  Sterimol/B2: 2.97262  Sterimol/B3: 5.08093
  Sterimol/B4: 5.77875  Sterimol/L: 17.2426 
 
 Surface and Volume Properties
  Accessible surface: 554.003  Positive charged surface: 278.599  Negative charged surface: 275.404  Volume: 289.375
  Hydrophobic surface: 355.913  Hydrophilic surface: 198.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.