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IFLAB-ZINC05240846

 MMsINC code: MMs02080891
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c(C)c(C)c(C(=O)NC)c1NC(=O)c1ccccc1SCC
InChI:   InChI=1/C17H20N2O2S2/c1-5-22-13-9-7-6-8-12(13)15(20)19-17-14(16(21)18-4)10(2)11(3)23-17/h6-9H,5H2,1-4H3,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=89.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -5.28848  SlogP: 4.08884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230011  Sterimol/B1: 2.78202  Sterimol/B2: 3.28321  Sterimol/B3: 3.51562
  Sterimol/B4: 8.45827  Sterimol/L: 15.6392 
 
 Surface and Volume Properties
  Accessible surface: 608.461  Positive charged surface: 377.44  Negative charged surface: 231.021  Volume: 326.875
  Hydrophobic surface: 496.719  Hydrophilic surface: 111.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.