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PUBCHEM-ZINC06904862

 MMsINC code: MMs03895643
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NCC=C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H23N3O3S/c1-2-9-20-19(23)15-21-10-12-22(13-11-21)26(24,25)18-8-7-16-5-3-4-6-17(16)14-18/h2-8,14H,1,9-13,15H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=84.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.89185  SlogP: 1.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056705  Sterimol/B1: 3.15006  Sterimol/B2: 3.48187  Sterimol/B3: 5.16576
  Sterimol/B4: 5.6307  Sterimol/L: 20.9295 
 
 Surface and Volume Properties
  Accessible surface: 641.142  Positive charged surface: 400.749  Negative charged surface: 230.163  Volume: 351.75
  Hydrophobic surface: 482.391  Hydrophilic surface: 158.751
 
 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


MMs03895644
PUBCHEM-ZINC06904862