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CHEMDIV-ZINC01057871

 MMsINC code: MMs00861912
Type: Neutral
Formula: C22H32N2O6S3
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)N(CC)CC)c(cc1)C)c1cc(S(=O)(=O)N(CC)C
C)c(cc1)C
InChI:   InChI=1/C22H32N2O6S3/c1-7-23(8-2)32(27,28)21-15-19(13-11-17(21)5)31(25,26)20-14-12-18(6)22(16-20)33(29,30)24(9-3)10-4/h11-16H,7-10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.704 g/mol  logS: -4.80633  SlogP: 3.19724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214741  Sterimol/B1: 2.39312  Sterimol/B2: 4.16692  Sterimol/B3: 6.44037
  Sterimol/B4: 7.44984  Sterimol/L: 14.4826 
 
 Surface and Volume Properties
  Accessible surface: 677.116  Positive charged surface: 366.778  Negative charged surface: 310.339  Volume: 460.125
  Hydrophobic surface: 471.831  Hydrophilic surface: 205.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.