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PUBCHEM-ZINC02076157

 MMsINC code: MMs02869937
Type: Tautomer
Formula: C26H24N2O5S
SMILES:   S\1\C(=C/c2c3cc(OCC)ccc3ccc2OCC)\C(=O)N(C)/C/1=N/c1ccc(cc1)C
(O)=O
InChI:   InChI=1/C26H24N2O5S/c1-4-32-19-12-8-16-9-13-22(33-5-2)21(20(16)14-19)15-23-24(29)28(3)26(34-23)27-18-10-6-17(7-11-18)25(30)31/h6-15H,4-5H2,1-3H3,(H,30,31)/b23-15-,27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -7.50576  SlogP: 5.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361883  Sterimol/B1: 2.1274  Sterimol/B2: 3.55649  Sterimol/B3: 4.15544
  Sterimol/B4: 11.246  Sterimol/L: 20.9879 
 
 Surface and Volume Properties
  Accessible surface: 749.115  Positive charged surface: 456.625  Negative charged surface: 280.781  Volume: 438.875
  Hydrophobic surface: 522.979  Hydrophilic surface: 226.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02869936
PUBCHEM-ZINC02076157