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CHEMDIV-ZINC05659706

 MMsINC code: MMs00997094
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccc(cc1)C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C19H21N3O3S/c1-4-13-22(14-5-2)26(24,25)17-11-9-16(10-12-17)19(23)21-18-8-6-7-15(3)20-18/h4-12H,1-2,13-14H2,3H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=49.7754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.6274  SlogP: 3.00502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569827  Sterimol/B1: 2.84246  Sterimol/B2: 3.94733  Sterimol/B3: 4.6146
  Sterimol/B4: 6.21029  Sterimol/L: 19.101 
 
 Surface and Volume Properties
  Accessible surface: 640.648  Positive charged surface: 355.413  Negative charged surface: 285.235  Volume: 352.25
  Hydrophobic surface: 436.7  Hydrophilic surface: 203.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.