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AURORAFEINCHEMIE-ZINC04352888

 MMsINC code: MMs00469581
Type: Neutral
Formula: C36H32N2O4S2
SMILES:   S(=O)(=O)(NC(C(NS(=O)(=O)c1ccc(cc1)C)c1cc2c(cc1)cccc2)c1cc2c
(cc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C36H32N2O4S2/c1-25-11-19-33(20-12-25)43(39,40)37-35(31-17-15-27-7-3-5-9-29(27)23-31)36(32-18-16-28-8-4-6-10-30(28)24-32)38-44(41,42)34-21-13-26(2)14-22-34/h3-24,35-38H,1-2H3/t35-,36-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.231 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: 0.203425  Sterimol/B1: 5.05082  Sterimol/B2: 5.18662  Sterimol/B3: 5.6903
  Sterimol/B4: 6.97338  Sterimol/L: 19.0626 
 
 Surface and Volume Properties
  Accessible surface: 828.308  Positive charged surface: 459.535  Negative charged surface: 362.39  Volume: 573.75
  Hydrophobic surface: 695.748  Hydrophilic surface: 132.56
 
 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.