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ASINEX-ZINC01342715

 MMsINC code: MMs00240479
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C20H27N3OS/c1-4-8-18-21-17-12-6-5-11-16(17)20(22-18)25-13-19(24)23-14(2)9-7-10-15(23)3/h5-6,11-12,14-15H,4,7-10,13H2,1-3H3/t14-,15+

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Potential Energy
Epot(MMFF94)=186.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.65151  SlogP: 4.46387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501158  Sterimol/B1: 1.969  Sterimol/B2: 2.48891  Sterimol/B3: 4.30918
  Sterimol/B4: 10.8595  Sterimol/L: 16.1618 
 
 Surface and Volume Properties
  Accessible surface: 623.815  Positive charged surface: 426.286  Negative charged surface: 192.684  Volume: 355.125
  Hydrophobic surface: 501.447  Hydrophilic surface: 122.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.