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ENAMINE-ZINC04741700

 MMsINC code: MMs01551453
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)NCc1ccccc1)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C16H19N3O2S/c1-2-6-13-9-14(20)19-16(18-13)22-11-15(21)17-10-12-7-4-3-5-8-12/h3-5,7-9H,2,6,10-11H2,1H3,(H,17,21)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=9.40558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.67806  SlogP: 2.4722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478739  Sterimol/B1: 2.05275  Sterimol/B2: 3.39632  Sterimol/B3: 4.0593
  Sterimol/B4: 8.70472  Sterimol/L: 16.4556 
 
 Surface and Volume Properties
  Accessible surface: 600.634  Positive charged surface: 369.059  Negative charged surface: 231.574  Volume: 302.75
  Hydrophobic surface: 398.781  Hydrophilic surface: 201.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.