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ENAMINE-ZINC05034916

 MMsINC code: MMs01577968
Type: Neutral
Formula: C19H18N2OS2
SMILES:   s1c2c(nc1SC(C(=O)N1c3c(CC1C)cccc3)C)cccc2
InChI:   InChI=1/C19H18N2OS2/c1-12-11-14-7-3-5-9-16(14)21(12)18(22)13(2)23-19-20-15-8-4-6-10-17(15)24-19/h3-10,12-13H,11H2,1-2H3/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=126.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -6.42186  SlogP: 4.75467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315972  Sterimol/B1: 2.38581  Sterimol/B2: 2.8097  Sterimol/B3: 3.59737
  Sterimol/B4: 8.06618  Sterimol/L: 16.6187 
 
 Surface and Volume Properties
  Accessible surface: 573.95  Positive charged surface: 308.657  Negative charged surface: 265.293  Volume: 325.5
  Hydrophobic surface: 446.965  Hydrophilic surface: 126.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.