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PUBCHEM-ZINC00326749

 MMsINC code: MMs02655226
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1C)CC1CC1
InChI:   InChI=1/C17H19N3O2S/c1-12-4-2-3-5-14(12)16(22)20(10-13-6-7-13)11-15(21)19-17-18-8-9-23-17/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=90.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.99545  SlogP: 2.94242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161046  Sterimol/B1: 2.04199  Sterimol/B2: 3.08748  Sterimol/B3: 6.73851
  Sterimol/B4: 6.94398  Sterimol/L: 15.9944 
 
 Surface and Volume Properties
  Accessible surface: 574.813  Positive charged surface: 356.979  Negative charged surface: 217.834  Volume: 314.875
  Hydrophobic surface: 448.009  Hydrophilic surface: 126.804
 
 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.