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CHEMDIV-ZINC06818963

 MMsINC code: MMs01042472
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(n(c1)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C17H21N3O3S/c1-13-5-7-14(8-6-13)18-17(21)16-11-15(12-19(16)2)24(22,23)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=67.6292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -2.78488  SlogP: 2.72952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468938  Sterimol/B1: 3.11075  Sterimol/B2: 3.72922  Sterimol/B3: 4.76994
  Sterimol/B4: 6.10221  Sterimol/L: 18.3378 
 
 Surface and Volume Properties
  Accessible surface: 601.179  Positive charged surface: 383.106  Negative charged surface: 218.073  Volume: 324.5
  Hydrophobic surface: 493.598  Hydrophilic surface: 107.581
 
 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.