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ASINEX-ZINC01893818

 MMsINC code: MMs00259559
Type: Neutral
Formula: C22H21NO3S
SMILES:   s1c(Cc2ccccc2)c(C)c(C(OC)=O)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C22H21NO3S/c1-14-8-7-11-17(12-14)20(24)23-21-19(22(25)26-3)15(2)18(27-21)13-16-9-5-4-6-10-16/h4-12H,13H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=104.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -6.29185  SlogP: 4.99461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053727  Sterimol/B1: 3.22494  Sterimol/B2: 3.68402  Sterimol/B3: 4.10688
  Sterimol/B4: 9.93091  Sterimol/L: 17.0122 
 
 Surface and Volume Properties
  Accessible surface: 653.753  Positive charged surface: 378.804  Negative charged surface: 274.949  Volume: 367.125
  Hydrophobic surface: 588.802  Hydrophilic surface: 64.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.