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ASINEX-ZINC04512094

 MMsINC code: MMs00346583
Type: Neutral
Formula: C17H15N3O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)C)cc(NC(=O)C)c1)cccc2
InChI:   InChI=1/C17H15N3O2S/c1-10(21)18-13-7-12(8-14(9-13)19-11(2)22)17-20-15-5-3-4-6-16(15)23-17/h3-9H,1-2H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=76.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -5.17455  SlogP: 3.8801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130132  Sterimol/B1: 2.3112  Sterimol/B2: 2.6153  Sterimol/B3: 2.71379
  Sterimol/B4: 11.0595  Sterimol/L: 15.671 
 
 Surface and Volume Properties
  Accessible surface: 574.957  Positive charged surface: 329.533  Negative charged surface: 245.424  Volume: 298.875
  Hydrophobic surface: 446.984  Hydrophilic surface: 127.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.