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ASINEX-ZINC00115233

MMsINC code: MMs00077144

Type: Neutral
Formula: C19H19N3OS
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)N1CCc2c(C1)cccc2)C)C
InChI:   InChI=1/C19H19N3OS/c1-11-9-12(2)21-18-15(11)16(20)17(24-18)19(23)22-8-7-13-5-3-4-6-14(13)10-22/h3-6,9H,7-8,10,20H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.04469  SlogP: 3.96021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145243  Sterimol/B1: 1.99137  Sterimol/B2: 4.87708  Sterimol/B3: 5.61937
  Sterimol/B4: 6.82759  Sterimol/L: 15.6184 
 
 Surface and Volume Properties
  Accessible surface: 574.001  Positive charged surface: 339.984  Negative charged surface: 228.974  Volume: 317.125
  Hydrophobic surface: 490.755  Hydrophilic surface: 83.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.