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ASINEX-ZINC03155643

 MMsINC code: MMs00287177
Type: Neutral
Formula: C14H19N3O2S
SMILES:   s1c2cc(ccc2nc1N)C(OCCN(CC)CC)=O
InChI:   InChI=1/C14H19N3O2S/c1-3-17(4-2)7-8-19-13(18)10-5-6-11-12(9-10)20-14(15)16-11/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16)

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Potential Energy
Epot(MMFF94)=53.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -3.32665  SlogP: 2.3771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411652  Sterimol/B1: 2.60079  Sterimol/B2: 3.67752  Sterimol/B3: 4.29278
  Sterimol/B4: 5.63166  Sterimol/L: 17.0382 
 
 Surface and Volume Properties
  Accessible surface: 544.983  Positive charged surface: 359.532  Negative charged surface: 185.451  Volume: 277.625
  Hydrophobic surface: 363.298  Hydrophilic surface: 181.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00287178
ASINEX-ZINC03155643