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CHEMDIV-ZINC03047909

 MMsINC code: MMs00907963
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3ccc(OC)cc3)c2C)cc
1
InChI:   InChI=1/C24H28N2O5S/c1-15-11-16(2)14-26(13-15)32(28,29)20-9-10-22-21(12-20)17(3)23(31-22)24(27)25-18-5-7-19(30-4)8-6-18/h5-10,12,15-16H,11,13-14H2,1-4H3,(H,25,27)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -6.23522  SlogP: 4.66872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429356  Sterimol/B1: 2.73045  Sterimol/B2: 3.71936  Sterimol/B3: 6.17751
  Sterimol/B4: 6.70111  Sterimol/L: 22.5238 
 
 Surface and Volume Properties
  Accessible surface: 743.025  Positive charged surface: 490.195  Negative charged surface: 247.321  Volume: 426.25
  Hydrophobic surface: 595.815  Hydrophilic surface: 147.21
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.