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PUBCHEM-ZINC02964411

 MMsINC code: MMs02968366
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(OC)=O)c1ccc(OC
)cc1
InChI:   InChI=1/C29H26N2O6S/c1-36-22-16-18-23(19-17-22)38(34,35)31(20-21-10-4-3-5-11-21)27-15-9-7-13-25(27)28(32)30-26-14-8-6-12-24(26)29(33)37-2/h3-19H,20H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -7.2923  SlogP: 5.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113645  Sterimol/B1: 4.57  Sterimol/B2: 4.73417  Sterimol/B3: 4.9228
  Sterimol/B4: 7.10205  Sterimol/L: 20.8999 
 
 Surface and Volume Properties
  Accessible surface: 752.348  Positive charged surface: 490.846  Negative charged surface: 261.501  Volume: 485.875
  Hydrophobic surface: 677.912  Hydrophilic surface: 74.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.