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ASINEX-ZINC03080206

 MMsINC code: MMs00285531
Type: Neutral
Formula: C17H15N3O2S
SMILES:   s1cc(nc1Nc1cc(O)ccc1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H15N3O2S/c1-11(21)18-13-7-5-12(6-8-13)16-10-23-17(20-16)19-14-3-2-4-15(22)9-14/h2-10,22H,1H3,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=85.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -4.71925  SlogP: 4.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168482  Sterimol/B1: 2.91976  Sterimol/B2: 3.22903  Sterimol/B3: 3.99544
  Sterimol/B4: 4.01121  Sterimol/L: 19.5315 
 
 Surface and Volume Properties
  Accessible surface: 580.577  Positive charged surface: 323.814  Negative charged surface: 256.763  Volume: 297.25
  Hydrophobic surface: 435.341  Hydrophilic surface: 145.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.