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ASINEX-ZINC04914333

 MMsINC code: MMs00404303
Type: Neutral
Formula: C24H25NO4S
SMILES:   S(C)c1ccc(cc1)C1C2=C(NC(=O)C1)CC(CC2=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H25NO4S/c1-28-21-9-6-15(12-22(21)29-2)16-10-19-24(20(26)11-16)18(13-23(27)25-19)14-4-7-17(30-3)8-5-14/h4-9,12,16,18H,10-11,13H2,1-3H3,(H,25,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -5.14888  SlogP: 4.43  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908494  Sterimol/B1: 4.39115  Sterimol/B2: 4.70862  Sterimol/B3: 5.14564
  Sterimol/B4: 6.60634  Sterimol/L: 18.3346 
 
 Surface and Volume Properties
  Accessible surface: 696.347  Positive charged surface: 451.628  Negative charged surface: 244.719  Volume: 399
  Hydrophobic surface: 541.61  Hydrophilic surface: 154.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.