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ASINEX-ZINC02809289

 MMsINC code: MMs00278218
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O4S/c1-2-21-12-7-5-11(6-8-12)17-14(20)10-24-16-19-18-15(23-16)13-4-3-9-22-13/h3-9H,2,10H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=70.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -6.91652  SlogP: 3.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00673591  Sterimol/B1: 2.53742  Sterimol/B2: 2.87303  Sterimol/B3: 3.33925
  Sterimol/B4: 4.24735  Sterimol/L: 23.184 
 
 Surface and Volume Properties
  Accessible surface: 623.862  Positive charged surface: 340.592  Negative charged surface: 283.27  Volume: 307.875
  Hydrophobic surface: 422.962  Hydrophilic surface: 200.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.