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CHEMDIV-ZINC01089977

 MMsINC code: MMs00862561
Type: Neutral
Formula: C26H26N2O4S2
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1c2c(ccc1)c(S(=O)(=O)NC(C)c1ccccc1)
ccc2
InChI:   InChI=1/C26H26N2O4S2/c1-19(21-11-5-3-6-12-21)27-33(29,30)25-17-9-16-24-23(25)15-10-18-26(24)34(31,32)28-20(2)22-13-7-4-8-14-22/h3-20,27-28H,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.636 g/mol  logS: -7.12894  SlogP: 5.1098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141985  Sterimol/B1: 4.24038  Sterimol/B2: 4.77147  Sterimol/B3: 5.18499
  Sterimol/B4: 6.15893  Sterimol/L: 17.8722 
 
 Surface and Volume Properties
  Accessible surface: 711.574  Positive charged surface: 352.379  Negative charged surface: 354.536  Volume: 452.875
  Hydrophobic surface: 566.383  Hydrophilic surface: 145.191
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.