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CHEMDIV-ZINC05681949

 MMsINC code: MMs00997173
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-16-10-11-17(2)20(13-16)23(28(25,26)19-8-4-3-5-9-19)15-21(24)22-14-18-7-6-12-27-18/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.62428  SlogP: 2.79394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845381  Sterimol/B1: 2.28174  Sterimol/B2: 3.4975  Sterimol/B3: 4.77243
  Sterimol/B4: 10.9124  Sterimol/L: 17.5765 
 
 Surface and Volume Properties
  Accessible surface: 662.667  Positive charged surface: 438.495  Negative charged surface: 224.171  Volume: 383.375
  Hydrophobic surface: 568.533  Hydrophilic surface: 94.134
 
 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.