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PUBCHEM-ZINC00326659

 MMsINC code: MMs02655183
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCc1ccccc1)CC)C
InChI:   InChI=1/C17H21N3O2S/c1-3-20(11-15(21)19-17-18-13(2)12-23-17)16(22)10-9-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=57.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.47681  SlogP: 2.87129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463091  Sterimol/B1: 2.17366  Sterimol/B2: 2.44426  Sterimol/B3: 4.56444
  Sterimol/B4: 8.05581  Sterimol/L: 19.2899 
 
 Surface and Volume Properties
  Accessible surface: 616.607  Positive charged surface: 374.673  Negative charged surface: 241.935  Volume: 321.25
  Hydrophobic surface: 500.944  Hydrophilic surface: 115.663
 
 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.