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ASINEX-ZINC00806168

 MMsINC code: MMs00172640
Type: Neutral
Formula: C17H15N3O4S
SMILES:   S(=O)(=O)(NCc1cccnc1)c1ccc(NC(=O)c2occc2)cc1
InChI:   InChI=1/C17H15N3O4S/c21-17(16-4-2-10-24-16)20-14-5-7-15(8-6-14)25(22,23)19-12-13-3-1-9-18-11-13/h1-11,19H,12H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=42.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -3.45418  SlogP: 2.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575931  Sterimol/B1: 2.17689  Sterimol/B2: 2.54781  Sterimol/B3: 4.73898
  Sterimol/B4: 7.78162  Sterimol/L: 18.7989 
 
 Surface and Volume Properties
  Accessible surface: 602.235  Positive charged surface: 335.171  Negative charged surface: 267.064  Volume: 312.125
  Hydrophobic surface: 448.111  Hydrophilic surface: 154.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.