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CHEMDIV-ZINC01794072

 MMsINC code: MMs00868363
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCOC)C)-c1ccccc1
InChI:   InChI=1/C17H19N3O2S/c1-12-14-11-15(16(21)18-9-6-10-22-2)23-17(14)20(19-12)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=78.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.76057  SlogP: 3.16172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163002  Sterimol/B1: 2.07464  Sterimol/B2: 2.65621  Sterimol/B3: 2.90438
  Sterimol/B4: 9.97319  Sterimol/L: 18.4387 
 
 Surface and Volume Properties
  Accessible surface: 609.899  Positive charged surface: 381.369  Negative charged surface: 222.854  Volume: 315.75
  Hydrophobic surface: 543.102  Hydrophilic surface: 66.797
 
 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: no related molecules available.