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ASINEX-ZINC04129638

 MMsINC code: MMs00306846
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N\N=C\CCCCC)C)-c1ccccc1
InChI:   InChI=1/C19H22N4OS/c1-3-4-5-9-12-20-21-18(24)17-13-16-14(2)22-23(19(16)25-17)15-10-7-6-8-11-15/h6-8,10-13H,3-5,9H2,1-2H3,(H,21,24)/b20-12+

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Potential Energy
Epot(MMFF94)=101.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -6.41019  SlogP: 4.69132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221433  Sterimol/B1: 2.63762  Sterimol/B2: 4.27506  Sterimol/B3: 5.59184
  Sterimol/B4: 6.4872  Sterimol/L: 20.6325 
 
 Surface and Volume Properties
  Accessible surface: 682.157  Positive charged surface: 409.168  Negative charged surface: 267.467  Volume: 351.5
  Hydrophobic surface: 563.971  Hydrophilic surface: 118.186
 
 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.