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IFLAB-ZINC04167131

 MMsINC code: MMs02024636
Type: Neutral
Formula: C21H22N2O4S
SMILES:   s1cc(nc1-c1cc(OC)c(OC)cc1)CCNC(=O)COc1ccccc1
InChI:   InChI=1/C21H22N2O4S/c1-25-18-9-8-15(12-19(18)26-2)21-23-16(14-28-21)10-11-22-20(24)13-27-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=109.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.24617  SlogP: 3.56497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201209  Sterimol/B1: 2.18179  Sterimol/B2: 2.74965  Sterimol/B3: 3.94192
  Sterimol/B4: 9.89403  Sterimol/L: 22.53 
 
 Surface and Volume Properties
  Accessible surface: 726.23  Positive charged surface: 480.717  Negative charged surface: 245.513  Volume: 377.25
  Hydrophobic surface: 635.59  Hydrophilic surface: 90.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.