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NCID-ZINC05124407

 MMsINC code: MMs02443584
Type: Neutral
Formula: C22H24N2O6S2
SMILES:   S(SCC(NC(=O)c1ccccc1)C(OC)=O)CC(NC(=O)c1ccccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O6S2/c1-29-21(27)17(23-19(25)15-9-5-3-6-10-15)13-31-32-14-18(22(28)30-2)24-20(26)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.574 g/mol  logS: -6.3835  SlogP: 2.311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133912  Sterimol/B1: 2.31593  Sterimol/B2: 2.45421  Sterimol/B3: 6.49526
  Sterimol/B4: 12.564  Sterimol/L: 17.9154 
 
 Surface and Volume Properties
  Accessible surface: 771.607  Positive charged surface: 469.499  Negative charged surface: 302.108  Volume: 430.625
  Hydrophobic surface: 610.318  Hydrophilic surface: 161.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.