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ASINEX-ZINC02058454

 MMsINC code: MMs00261724
Type: Neutral
Formula: C22H21NO3S
SMILES:   s1c(Cc2ccccc2)c(C)c(C(OC)=O)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H21NO3S/c1-14-9-11-17(12-10-14)20(24)23-21-19(22(25)26-3)15(2)18(27-21)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=104.356 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: 0.0514067  Sterimol/B1: 3.39423  Sterimol/B2: 4.44214  Sterimol/B3: 4.59444
  Sterimol/B4: 8.15406  Sterimol/L: 17.7354 
 
 Surface and Volume Properties
  Accessible surface: 659.076  Positive charged surface: 379.144  Negative charged surface: 279.931  Volume: 366.625
  Hydrophobic surface: 591.981  Hydrophilic surface: 67.095
 
 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.