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AURORAFEINCHEMIE-ZINC04352885

 MMsINC code: MMs00469579
Type: Neutral
Formula: C36H32N2O4S2
SMILES:   S(=O)(=O)(NC(C(NS(=O)(=O)c1ccc(cc1)C)c1c2c(ccc1)cccc2)c1c2c(
ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C36H32N2O4S2/c1-25-17-21-29(22-18-25)43(39,40)37-35(33-15-7-11-27-9-3-5-13-31(27)33)36(34-16-8-12-28-10-4-6-14-32(28)34)38-44(41,42)30-23-19-26(2)20-24-30/h3-24,35-38H,1-2H3/t35-,36-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 620.794 g/mol  logS: -11.0946  SlogP: 7.54024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327087  Sterimol/B1: 3.76198  Sterimol/B2: 6.9122  Sterimol/B3: 7.27055
  Sterimol/B4: 8.52721  Sterimol/L: 14.538 
 
 Surface and Volume Properties
  Accessible surface: 771.139  Positive charged surface: 389.26  Negative charged surface: 371.724  Volume: 570.375
  Hydrophobic surface: 665.838  Hydrophilic surface: 105.301
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.