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ENAMINE-ZINC02656634

 MMsINC code: MMs01279413
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c(nnc1SC(C(=O)c1ccc(cc1)C)C)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O2S2/c1-12-4-6-14(7-5-12)17(23)13(2)25-19-22-21-18(26-19)20-15-8-10-16(24-3)11-9-15/h4-11,13H,1-3H3,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=92.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -7.51731  SlogP: 4.96222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193399  Sterimol/B1: 2.89965  Sterimol/B2: 3.07116  Sterimol/B3: 3.89823
  Sterimol/B4: 8.41518  Sterimol/L: 19.1506 
 
 Surface and Volume Properties
  Accessible surface: 664.7  Positive charged surface: 367.157  Negative charged surface: 297.542  Volume: 357
  Hydrophobic surface: 515.846  Hydrophilic surface: 148.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.