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CHEMDIV-ZINC06725143

 MMsINC code: MMs01002240
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc(ccc1)C(OCC)=O)cccc2)C
InChI:   InChI=1/C20H22N2O5S/c1-3-27-20(24)15-9-6-10-17(11-15)21-19(23)18-12-14-7-4-5-8-16(14)13-22(18)28(2,25)26/h4-11,18H,3,12-13H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.13172  SlogP: 2.45467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322026  Sterimol/B1: 3.5429  Sterimol/B2: 3.70947  Sterimol/B3: 3.75962
  Sterimol/B4: 7.21246  Sterimol/L: 19.2762 
 
 Surface and Volume Properties
  Accessible surface: 649.307  Positive charged surface: 387.035  Negative charged surface: 262.272  Volume: 359.625
  Hydrophobic surface: 507.882  Hydrophilic surface: 141.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.