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ENAMINE-ZINC06880032

 MMsINC code: MMs01708633
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1ccnc1-n1c(C)c(cc1C)C(=O)CSc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H19N3O2S2/c1-12-10-17(13(2)22(12)19-20-8-9-25-19)18(24)11-26-16-6-4-15(5-7-16)21-14(3)23/h4-10H,11H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=110.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -4.97422  SlogP: 4.48404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00984625  Sterimol/B1: 2.09131  Sterimol/B2: 2.94149  Sterimol/B3: 3.00714
  Sterimol/B4: 7.27492  Sterimol/L: 21.8287 
 
 Surface and Volume Properties
  Accessible surface: 657.219  Positive charged surface: 360.333  Negative charged surface: 296.886  Volume: 355.875
  Hydrophobic surface: 524.89  Hydrophilic surface: 132.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.