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PUBCHEM-ZINC06620953

 MMsINC code: MMs03823933
Type: Neutral
Formula: C18H19N3O2S
SMILES:   S(=O)(=O)(Nc1[nH]ncc1-c1ccccc1)c1ccc(cc1)CCC
InChI:   InChI=1/C18H19N3O2S/c1-2-6-14-9-11-16(12-10-14)24(22,23)21-18-17(13-19-20-18)15-7-4-3-5-8-15/h3-5,7-13H,2,6H2,1H3,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=56.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.72476  SlogP: 3.82997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140392  Sterimol/B1: 4.08185  Sterimol/B2: 4.346  Sterimol/B3: 5.22789
  Sterimol/B4: 6.72126  Sterimol/L: 15.8628 
 
 Surface and Volume Properties
  Accessible surface: 591.367  Positive charged surface: 334.392  Negative charged surface: 256.975  Volume: 321.75
  Hydrophobic surface: 455.193  Hydrophilic surface: 136.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.