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ENAMINE-ZINC06787871

 MMsINC code: MMs01697765
Type: Tautomer
Formula: C22H21NO5S
SMILES:   S\1\C(=C/c2cc(OCC)c(OC)cc2)\C(=O)N/C/1=C\C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H21NO5S/c1-4-28-19-11-14(5-10-18(19)27-3)12-20-22(25)23-21(29-20)13-17(24)15-6-8-16(26-2)9-7-15/h5-13H,4H2,1-3H3,(H,23,25)/b20-12-,21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -5.85232  SlogP: 4.0307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0174067  Sterimol/B1: 2.33121  Sterimol/B2: 4.47741  Sterimol/B3: 5.88515
  Sterimol/B4: 6.70728  Sterimol/L: 22.3934 
 
 Surface and Volume Properties
  Accessible surface: 707.106  Positive charged surface: 471.039  Negative charged surface: 236.068  Volume: 378.625
  Hydrophobic surface: 533.085  Hydrophilic surface: 174.021
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01697764
ENAMINE-ZINC06787871