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IFLAB-ZINC04370290

 MMsINC code: MMs02048456
Type: Neutral
Formula: C15H13N5O3S
SMILES:   S(CC(=O)Nc1ccccc1C(OC)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C15H13N5O3S/c1-23-15(22)9-4-2-3-5-10(9)20-11(21)6-24-14-12-13(17-7-16-12)18-8-19-14/h2-5,7-8H,6H2,1H3,(H,20,21)(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=86.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.367 g/mol  logS: -5.18276  SlogP: 1.8703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219938  Sterimol/B1: 1.969  Sterimol/B2: 2.46013  Sterimol/B3: 3.73671
  Sterimol/B4: 8.85762  Sterimol/L: 16.883 
 
 Surface and Volume Properties
  Accessible surface: 588.052  Positive charged surface: 418.371  Negative charged surface: 169.681  Volume: 295.875
  Hydrophobic surface: 376.688  Hydrophilic surface: 211.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.