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IFLAB-ZINC04139297

 MMsINC code: MMs02021559
Type: Neutral
Formula: C20H26N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C20H26N2O2S/c1-14-6-7-17(13-15(14)2)20(23)21-16(3)19(18-5-4-12-25-18)22-8-10-24-11-9-22/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,21,23)/t16-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=113.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -4.57  SlogP: 3.65224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525725  Sterimol/B1: 2.94944  Sterimol/B2: 4.22684  Sterimol/B3: 5.08784
  Sterimol/B4: 5.71679  Sterimol/L: 16.8493 
 
 Surface and Volume Properties
  Accessible surface: 612.163  Positive charged surface: 393.141  Negative charged surface: 219.022  Volume: 354.625
  Hydrophobic surface: 550.114  Hydrophilic surface: 62.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021560
IFLAB-ZINC04139297