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CHEMDIV-ZINC05059065

 MMsINC code: MMs00986083
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OCC(=O)NC(C)c1ccccc1)=O)C
InChI:   InChI=1/C22H26N2O4S/c1-16(17-9-5-3-6-10-17)23-20(25)15-28-22(27)19(13-14-29-2)24-21(26)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,23,25)(H,24,26)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.40051  SlogP: 3.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394277  Sterimol/B1: 2.03074  Sterimol/B2: 5.76436  Sterimol/B3: 5.99194
  Sterimol/B4: 6.49006  Sterimol/L: 21.2438 
 
 Surface and Volume Properties
  Accessible surface: 762.899  Positive charged surface: 433.976  Negative charged surface: 328.923  Volume: 401.875
  Hydrophobic surface: 604.513  Hydrophilic surface: 158.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.