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IFLAB-ZINC04346984

 MMsINC code: MMs02045633
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c(nc(C)c1CCNC(=O)c1cc(OC)c(OC)cc1)-c1ccccc1
InChI:   InChI=1/C21H22N2O3S/c1-14-19(27-21(23-14)15-7-5-4-6-8-15)11-12-22-20(24)16-9-10-17(25-2)18(13-16)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=99.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.48274  SlogP: 4.10819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487824  Sterimol/B1: 2.35359  Sterimol/B2: 2.57036  Sterimol/B3: 6.69505
  Sterimol/B4: 7.00293  Sterimol/L: 21.8624 
 
 Surface and Volume Properties
  Accessible surface: 684.834  Positive charged surface: 453.879  Negative charged surface: 230.955  Volume: 367.625
  Hydrophobic surface: 609.512  Hydrophilic surface: 75.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.