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CHEMBLOCK-ZINC00036280

 MMsINC code: MMs00487403
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C18H18N2OS2/c1-12(2)13-7-9-14(10-8-13)19-17(21)11-22-18-20-15-5-3-4-6-16(15)23-18/h3-10,12H,11H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=74.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -7.19392  SlogP: 5.1505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172855  Sterimol/B1: 2.49787  Sterimol/B2: 3.38811  Sterimol/B3: 4.25378
  Sterimol/B4: 4.42396  Sterimol/L: 20.9311 
 
 Surface and Volume Properties
  Accessible surface: 611.513  Positive charged surface: 342.544  Negative charged surface: 268.969  Volume: 323.625
  Hydrophobic surface: 456.93  Hydrophilic surface: 154.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.