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ASINEX-ZINC00116880

 MMsINC code: MMs00077476
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1c2c(ncnc2N2CCCC2)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C18H20N4OS/c1-18(2)8-13-11(9-23-18)7-12-14-15(24-17(12)21-13)16(20-10-19-14)22-5-3-4-6-22/h7,10H,3-6,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=121.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.00847  SlogP: 3.95737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353609  Sterimol/B1: 2.81696  Sterimol/B2: 3.00767  Sterimol/B3: 3.87429
  Sterimol/B4: 6.34247  Sterimol/L: 17.7769 
 
 Surface and Volume Properties
  Accessible surface: 559.287  Positive charged surface: 403.896  Negative charged surface: 149.985  Volume: 317.625
  Hydrophobic surface: 402.882  Hydrophilic surface: 156.405
 
 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.