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


CHEMBRIDGE-ZINC02945935

 MMsINC code: MMs00742961
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S=C1NC(=O)C(=Cc2ccc(OCCOc3cc(cc(c3)C)CC)cc2)C(=O)N1
InChI:   InChI=1/C22H22N2O4S/c1-3-15-10-14(2)11-18(12-15)28-9-8-27-17-6-4-16(5-7-17)13-19-20(25)23-22(29)24-21(19)26/h4-7,10-13H,3,8-9H2,1-2H3,(H2,23,24,25,26,29)

Download   format file 
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)=71.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -7.42254  SlogP: 2.92949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201879  Sterimol/B1: 2.32775  Sterimol/B2: 3.06801  Sterimol/B3: 3.52265
  Sterimol/B4: 7.70947  Sterimol/L: 21.5049 
 
 Surface and Volume Properties
  Accessible surface: 714.307  Positive charged surface: 419.876  Negative charged surface: 294.43  Volume: 382.375
  Hydrophobic surface: 479.086  Hydrophilic surface: 235.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.