logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04573733

 MMsINC code: MMs03136365
Type: Neutral
Formula: C22H25NO4S
SMILES:   S1CC(N(C(=O)CCCC)C1c1ccc(OCc2ccccc2)cc1)C(O)=O
InChI:   InChI=1/C22H25NO4S/c1-2-3-9-20(24)23-19(22(25)26)15-28-21(23)17-10-12-18(13-11-17)27-14-16-7-5-4-6-8-16/h4-8,10-13,19,21H,2-3,9,14-15H2,1H3,(H,25,26)/t19-,21+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=100.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -5.50016  SlogP: 4.8449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763733  Sterimol/B1: 2.23177  Sterimol/B2: 3.7262  Sterimol/B3: 4.8714
  Sterimol/B4: 10.8315  Sterimol/L: 17.4126 
 
 Surface and Volume Properties
  Accessible surface: 680.811  Positive charged surface: 430.117  Negative charged surface: 250.694  Volume: 380.625
  Hydrophobic surface: 524.917  Hydrophilic surface: 155.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03136366
PUBCHEM-ZINC04573733