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CHEMDIV-ZINC02983394

 MMsINC code: MMs00900546
Type: Neutral
Formula: C20H23NO5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)c1c(C)c(cc(C)c1C)C)=O)c1ccccc1
InChI:   InChI=1/C20H23NO5S/c1-13-10-14(2)16(4)20(15(13)3)18(22)12-26-19(23)11-21-27(24,25)17-8-6-5-7-9-17/h5-10,21H,11-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=81.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.472 g/mol  logS: -5.62596  SlogP: 2.62468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496766  Sterimol/B1: 2.26228  Sterimol/B2: 3.95924  Sterimol/B3: 4.84878
  Sterimol/B4: 7.41382  Sterimol/L: 18.3121 
 
 Surface and Volume Properties
  Accessible surface: 669.968  Positive charged surface: 363.086  Negative charged surface: 306.882  Volume: 362.625
  Hydrophobic surface: 513.256  Hydrophilic surface: 156.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.