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AURORAFEINCHEMIE-ZINC04352892

 MMsINC code: MMs00469584
Type: Neutral
Formula: C30H28N2O4S2
SMILES:   S(=O)(=O)(NC1C2c3c(C(c4c2cccc4)C1NS(=O)(=O)c1ccc(cc1)C)cccc3
)c1ccc(cc1)C
InChI:   InChI=1/C30H28N2O4S2/c1-19-11-15-21(16-12-19)37(33,34)31-29-27-23-7-3-5-9-25(23)28(26-10-6-4-8-24(26)27)30(29)32-38(35,36)22-17-13-20(2)14-18-22/h3-18,27-32H,1-2H3/t27-,28+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.696 g/mol  logS: -7.45568  SlogP: 4.58844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258979  Sterimol/B1: 2.66431  Sterimol/B2: 5.27994  Sterimol/B3: 5.50493
  Sterimol/B4: 8.71253  Sterimol/L: 13.7181 
 
 Surface and Volume Properties
  Accessible surface: 722.646  Positive charged surface: 366.215  Negative charged surface: 356.43  Volume: 489.875
  Hydrophobic surface: 599.006  Hydrophilic surface: 123.64
 
 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.