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ENAMINE-ZINC03381800

 MMsINC code: MMs01407406
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S(CC(=O)NCCOC)c1nc2c(cccc2C)c(c1)C
InChI:   InChI=1/C16H20N2O2S/c1-11-5-4-6-13-12(2)9-15(18-16(11)13)21-10-14(19)17-7-8-20-3/h4-6,9H,7-8,10H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=62.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -4.25568  SlogP: 2.70634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175407  Sterimol/B1: 2.50986  Sterimol/B2: 2.6362  Sterimol/B3: 3.4206
  Sterimol/B4: 7.36443  Sterimol/L: 16.8509 
 
 Surface and Volume Properties
  Accessible surface: 580.716  Positive charged surface: 393.913  Negative charged surface: 181.492  Volume: 299.75
  Hydrophobic surface: 474.362  Hydrophilic surface: 106.354
 
 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.