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PUBCHEM-ZINC04694932

 MMsINC code: MMs03158251
Type: Neutral
Formula: C21H20N2O5S
SMILES:   S\1\C(=C\c2cc(OC)c(OCc3ccc(cc3)C(O)=O)cc2)\C(=O)N(C)/C/1=N\C
InChI:   InChI=1/C21H20N2O5S/c1-22-21-23(2)19(24)18(29-21)11-14-6-9-16(17(10-14)27-3)28-12-13-4-7-15(8-5-13)20(25)26/h4-11H,12H2,1-3H3,(H,25,26)/b18-11-,22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.9175  SlogP: 3.7707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026446  Sterimol/B1: 2.52142  Sterimol/B2: 3.30101  Sterimol/B3: 4.05376
  Sterimol/B4: 9.50356  Sterimol/L: 21.0527 
 
 Surface and Volume Properties
  Accessible surface: 691.328  Positive charged surface: 446.689  Negative charged surface: 244.639  Volume: 371.5
  Hydrophobic surface: 479.525  Hydrophilic surface: 211.803
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03158252
PUBCHEM-ZINC04694932