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ENAMINE-ZINC01103554

 MMsINC code: MMs01238248
Type: Tautomer
Formula: C31H27N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=
O)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C31H27N3O6S/c1-33(2)41(38,39)26-15-13-22(14-16-26)29(35)27-28(34(31(37)30(27)36)20-21-8-7-17-32-19-21)23-9-6-12-25(18-23)40-24-10-4-3-5-11-24/h3-19,28,35H,20H2,1-2H3/b29-27-/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.638 g/mol  logS: -6.06863  SlogP: 5.108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134876  Sterimol/B1: 2.35927  Sterimol/B2: 5.33454  Sterimol/B3: 6.04069
  Sterimol/B4: 10.0633  Sterimol/L: 17.3123 
 
 Surface and Volume Properties
  Accessible surface: 766.038  Positive charged surface: 499.02  Negative charged surface: 267.018  Volume: 513.875
  Hydrophobic surface: 586.231  Hydrophilic surface: 179.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01238247
ENAMINE-ZINC01103554