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ASINEX-ZINC00076701

 MMsINC code: MMs00070222
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S1(=O)(=O)N=C(NNC(=O)c2ccccc2OC)c2c1cccc2
InChI:   InChI=1/C15H13N3O4S/c1-22-12-8-4-2-6-10(12)15(19)17-16-14-11-7-3-5-9-13(11)23(20,21)18-14/h2-9H,1H3,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=87.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -4.13  SlogP: 1.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721308  Sterimol/B1: 2.56053  Sterimol/B2: 3.06262  Sterimol/B3: 3.06948
  Sterimol/B4: 7.38601  Sterimol/L: 16.2299 
 
 Surface and Volume Properties
  Accessible surface: 553.411  Positive charged surface: 292.683  Negative charged surface: 260.727  Volume: 281.875
  Hydrophobic surface: 393.966  Hydrophilic surface: 159.445
 
 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.