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


CHEMBRIDGE-ZINC02977309

 MMsINC code: MMs00744389
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S1\C(=C/c2cc(OCCOCCOc3cc(C)c(cc3)C)ccc2)\C(=O)NC1=N
InChI:   InChI=1/C22H24N2O4S/c1-15-6-7-19(12-16(15)2)28-11-9-26-8-10-27-18-5-3-4-17(13-18)14-20-21(25)24-22(23)29-20/h3-7,12-14H,8-11H2,1-2H3,(H2,23,24,25)/b20-14-

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)=107.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -6.277  SlogP: 3.91651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144403  Sterimol/B1: 3.42042  Sterimol/B2: 3.7166  Sterimol/B3: 6.00244
  Sterimol/B4: 7.7986  Sterimol/L: 17.9178 
 
 Surface and Volume Properties
  Accessible surface: 747.689  Positive charged surface: 471.285  Negative charged surface: 276.404  Volume: 392.625
  Hydrophobic surface: 556.732  Hydrophilic surface: 190.957
 
 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.