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ENAMINE-ZINC03302424

 MMsINC code: MMs01359311
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S(CC(=O)Nc1ccc(N(C(C)C)CC)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C19H22N4O3S/c1-4-23(13(2)3)15-9-7-14(8-10-15)20-17(24)12-27-19-22-21-18(26-19)16-6-5-11-25-16/h5-11,13H,4,12H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=101.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -7.44797  SlogP: 4.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192491  Sterimol/B1: 2.27769  Sterimol/B2: 2.51492  Sterimol/B3: 4.95294
  Sterimol/B4: 6.30067  Sterimol/L: 22.8317 
 
 Surface and Volume Properties
  Accessible surface: 678.801  Positive charged surface: 377.91  Negative charged surface: 300.89  Volume: 361.375
  Hydrophobic surface: 444.144  Hydrophilic surface: 234.657
 
 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.