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IFLAB-ZINC00645023

 MMsINC code: MMs01979565
Type: Neutral
Formula: C21H26N2O6S2
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(-c3c(OC2=O)cc(S(=O)(=O)N(CC)CC)cc3)
cc1
InChI:   InChI=1/C21H26N2O6S2/c1-5-22(6-2)30(25,26)15-9-11-17-18-12-10-16(31(27,28)23(7-3)8-4)14-20(18)29-21(24)19(17)13-15/h9-14H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.579 g/mol  logS: -5.82752  SlogP: 2.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426957  Sterimol/B1: 2.54332  Sterimol/B2: 3.29716  Sterimol/B3: 5.22035
  Sterimol/B4: 6.55299  Sterimol/L: 19.9386 
 
 Surface and Volume Properties
  Accessible surface: 689.193  Positive charged surface: 384.618  Negative charged surface: 294.263  Volume: 411
  Hydrophobic surface: 440.267  Hydrophilic surface: 248.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.