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ASINEX-ZINC00886557

 MMsINC code: MMs00208152
Type: Neutral
Formula: C17H14N4O3S
SMILES:   S(CC(=O)N)c1oc(nn1)-c1ccccc1NC(=O)c1ccccc1
InChI:   InChI=1/C17H14N4O3S/c18-14(22)10-25-17-21-20-16(24-17)12-8-4-5-9-13(12)19-15(23)11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,22)(H,19,23)

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Potential Energy
Epot(MMFF94)=82.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -7.2236  SlogP: 2.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139597  Sterimol/B1: 2.55044  Sterimol/B2: 2.55821  Sterimol/B3: 2.83124
  Sterimol/B4: 11.609  Sterimol/L: 15.8053 
 
 Surface and Volume Properties
  Accessible surface: 593.003  Positive charged surface: 316.218  Negative charged surface: 276.785  Volume: 311.625
  Hydrophobic surface: 364.094  Hydrophilic surface: 228.909
 
 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.