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ASINEX-ZINC04967878

 MMsINC code: MMs00416754
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCc1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H23N3OS/c1-15-8-10-16(11-9-15)13-22-20(25)17-5-4-12-24(14-17)21-23-18-6-2-3-7-19(18)26-21/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=87.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -5.32239  SlogP: 4.40392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504972  Sterimol/B1: 2.66349  Sterimol/B2: 3.3423  Sterimol/B3: 4.25155
  Sterimol/B4: 9.24533  Sterimol/L: 17.4998 
 
 Surface and Volume Properties
  Accessible surface: 659.907  Positive charged surface: 410.748  Negative charged surface: 249.159  Volume: 356.625
  Hydrophobic surface: 581.365  Hydrophilic surface: 78.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.