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PUBCHEM-ZINC01415030

 MMsINC code: MMs02803323
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1cc(nc1CCNC(=O)c1ccc(OC)cc1)-c1ccc(O)cc1
InChI:   InChI=1/C19H18N2O3S/c1-24-16-8-4-14(5-9-16)19(23)20-11-10-18-21-17(12-25-18)13-2-6-15(22)7-3-13/h2-9,12,22H,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=76.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -4.14544  SlogP: 3.49677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042616  Sterimol/B1: 2.05376  Sterimol/B2: 3.83249  Sterimol/B3: 5.67653
  Sterimol/B4: 5.98836  Sterimol/L: 21.1707 
 
 Surface and Volume Properties
  Accessible surface: 637.471  Positive charged surface: 383.615  Negative charged surface: 253.856  Volume: 332.75
  Hydrophobic surface: 529.112  Hydrophilic surface: 108.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.