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ASINEX-ZINC00117142

 MMsINC code: MMs00077529
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1cccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C16H17N3O2S2/c20-15(14-2-1-11-23-14)18-16(22)17-12-3-5-13(6-4-12)19-7-9-21-10-8-19/h1-6,11H,7-10H2,(H2,17,18,20,22)

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Potential Energy
Epot(MMFF94)=182.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -4.84392  SlogP: 2.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241801  Sterimol/B1: 2.95986  Sterimol/B2: 3.33389  Sterimol/B3: 3.53134
  Sterimol/B4: 4.39626  Sterimol/L: 19.2244 
 
 Surface and Volume Properties
  Accessible surface: 572.64  Positive charged surface: 339.429  Negative charged surface: 233.211  Volume: 309.625
  Hydrophobic surface: 436.907  Hydrophilic surface: 135.733
 
 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.