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ENAMINE-ZINC02622279

 MMsINC code: MMs01256189
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(nc1SCCCC(=O)Nc1ccccc1C)cccc2
InChI:   InChI=1/C18H18N2OS2/c1-13-7-2-3-8-14(13)19-17(21)11-6-12-22-18-20-15-9-4-5-10-16(15)23-18/h2-5,7-10H,6,11-12H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=65.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -5.93372  SlogP: 5.11572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00859131  Sterimol/B1: 2.04462  Sterimol/B2: 2.37043  Sterimol/B3: 2.95912
  Sterimol/B4: 6.6693  Sterimol/L: 21.0494 
 
 Surface and Volume Properties
  Accessible surface: 617.164  Positive charged surface: 343.546  Negative charged surface: 273.619  Volume: 323.875
  Hydrophobic surface: 513.043  Hydrophilic surface: 104.121
 
 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.