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ENAMINE-ZINC02629614

 MMsINC code: MMs01261333
Type: Neutral
Formula: C19H18N2OS2
SMILES:   s1cc(nc1SCC(=O)NC(C)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H18N2OS2/c1-14(15-8-4-2-5-9-15)20-18(22)13-24-19-21-17(12-23-19)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,20,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=67.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -6.54051  SlogP: 4.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230689  Sterimol/B1: 2.18219  Sterimol/B2: 2.27642  Sterimol/B3: 5.04441
  Sterimol/B4: 6.24492  Sterimol/L: 20.773 
 
 Surface and Volume Properties
  Accessible surface: 637.146  Positive charged surface: 323.542  Negative charged surface: 313.604  Volume: 336.375
  Hydrophobic surface: 523.33  Hydrophilic surface: 113.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.