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IFLAB-ZINC04075885

 MMsINC code: MMs02013024
Type: Neutral
Formula: C18H18N2O2S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(cc1)C)=N/c1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O2S/c1-12-3-5-13(6-4-12)11-16-17(21)20-18(23-16)19-14-7-9-15(22-2)10-8-14/h3-10,16H,11H2,1-2H3,(H,19,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.6194  SlogP: 3.46539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216973  Sterimol/B1: 2.35556  Sterimol/B2: 3.73126  Sterimol/B3: 3.88385
  Sterimol/B4: 5.28539  Sterimol/L: 19.6825 
 
 Surface and Volume Properties
  Accessible surface: 588.127  Positive charged surface: 346.53  Negative charged surface: 241.597  Volume: 310.75
  Hydrophobic surface: 472.5  Hydrophilic surface: 115.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.