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IBS-ZINC01263229

 MMsINC code: MMs01764996
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1C(=O)N(Cc1cc2cc(OC)ccc2nc1O)CCC
InChI:   InChI=1/C19H20N2O3S/c1-3-8-21(19(23)17-5-4-9-25-17)12-14-10-13-11-15(24-2)6-7-16(13)20-18(14)22/h4-7,9-11H,3,8,12H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=121.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.1168  SlogP: 4.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971767  Sterimol/B1: 2.11447  Sterimol/B2: 4.02866  Sterimol/B3: 4.27238
  Sterimol/B4: 8.0076  Sterimol/L: 16.8201 
 
 Surface and Volume Properties
  Accessible surface: 591.777  Positive charged surface: 378.526  Negative charged surface: 208.039  Volume: 332.375
  Hydrophobic surface: 465.148  Hydrophilic surface: 126.629
 
 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.