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ASINEX-ZINC00650429

 MMsINC code: MMs00145465
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC)C1CCCCC1
InChI:   InChI=1/C19H25N3O2S/c1-3-22-18(15-7-5-4-6-8-15)20-21-19(22)25-13-17(23)14-9-11-16(24-2)12-10-14/h9-12,15H,3-8,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.81682  SlogP: 4.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324249  Sterimol/B1: 2.46777  Sterimol/B2: 2.76528  Sterimol/B3: 4.59199
  Sterimol/B4: 7.5831  Sterimol/L: 19.7547 
 
 Surface and Volume Properties
  Accessible surface: 637.104  Positive charged surface: 433.298  Negative charged surface: 203.805  Volume: 353.25
  Hydrophobic surface: 509.268  Hydrophilic surface: 127.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.