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ASINEX-ZINC01358626

MMsINC code: MMs00245262

Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2c(nc1C1CCN(CC1)C(=O)c1cc(OC)ccc1OC)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-25-15-7-8-18(26-2)16(13-15)21(24)23-11-9-14(10-12-23)20-22-17-5-3-4-6-19(17)27-20/h3-8,13-14H,9-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=98.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -4.29902  SlogP: 4.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125048  Sterimol/B1: 2.54768  Sterimol/B2: 2.74471  Sterimol/B3: 6.28016
  Sterimol/B4: 8.94421  Sterimol/L: 18.1579 
 
 Surface and Volume Properties
  Accessible surface: 648.255  Positive charged surface: 448.117  Negative charged surface: 200.138  Volume: 361.25
  Hydrophobic surface: 582.586  Hydrophilic surface: 65.669
 
 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.