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ASINEX-ZINC04966458

 MMsINC code: MMs00415213
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C20H27N3OS/c24-19(21-16-6-2-1-3-7-16)14-23-12-10-15(11-13-23)20-22-17-8-4-5-9-18(17)25-20/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=59.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -3.90538  SlogP: 3.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398344  Sterimol/B1: 2.76679  Sterimol/B2: 3.62089  Sterimol/B3: 4.23669
  Sterimol/B4: 5.26056  Sterimol/L: 20.5516 
 
 Surface and Volume Properties
  Accessible surface: 648.535  Positive charged surface: 462.596  Negative charged surface: 185.939  Volume: 352.25
  Hydrophobic surface: 590.071  Hydrophilic surface: 58.464
 
 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


MMs00415214
ASINEX-ZINC04966458