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ASINEX-ZINC03177929

 MMsINC code: MMs00287747
Type: Neutral
Formula: C23H23NO3S
SMILES:   s1c(CC)c(C)c(C(OCC)=O)c1NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H23NO3S/c1-4-19-15(3)20(23(26)27-5-2)22(28-19)24-21(25)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=109.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -7.13083  SlogP: 5.71489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252192  Sterimol/B1: 2.20942  Sterimol/B2: 2.43934  Sterimol/B3: 4.85694
  Sterimol/B4: 9.80325  Sterimol/L: 19.5262 
 
 Surface and Volume Properties
  Accessible surface: 693.012  Positive charged surface: 381.773  Negative charged surface: 300.413  Volume: 381.75
  Hydrophobic surface: 585.684  Hydrophilic surface: 107.328
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.