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PUBCHEM-ZINC01012964

 MMsINC code: MMs02756730
Type: Neutral
Formula: C22H21NO4S
SMILES:   S1\C(=C\c2cc(CC=C)c(OCc3ccccc3)c(OCC)c2)\C(=O)NC1=O
InChI:   InChI=1/C22H21NO4S/c1-3-8-17-11-16(13-19-21(24)23-22(25)28-19)12-18(26-4-2)20(17)27-14-15-9-6-5-7-10-15/h3,5-7,9-13H,1,4,8,14H2,2H3,(H,23,24,25)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -6.44469  SlogP: 4.98307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100646  Sterimol/B1: 2.52318  Sterimol/B2: 4.25388  Sterimol/B3: 4.34259
  Sterimol/B4: 10.6482  Sterimol/L: 18.4914 
 
 Surface and Volume Properties
  Accessible surface: 665.505  Positive charged surface: 377.909  Negative charged surface: 287.596  Volume: 373.5
  Hydrophobic surface: 427.551  Hydrophilic surface: 237.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.