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


NCID-ZINC05835429

 MMsINC code: MMs02504520
Type: Neutral
Formula: C28H28N2O4S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NCc1ccc(cc1)C#N)CCc1c2c(OC)c(OC)c(OC)
c1
InChI:   InChI=1/C28H28N2O4S/c1-32-24-13-19-9-11-22(30-16-18-7-5-17(15-29)6-8-18)21-14-23(31)25(35-4)12-10-20(21)26(19)28(34-3)27(24)33-2/h5-8,10,12-14,22,30H,9,11,16H2,1-4H3/t22-/m1/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)=204.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.608 g/mol  logS: -6.85525  SlogP: 5.09445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210161  Sterimol/B1: 2.16887  Sterimol/B2: 3.78992  Sterimol/B3: 6.38327
  Sterimol/B4: 12.4525  Sterimol/L: 18.4857 
 
 Surface and Volume Properties
  Accessible surface: 764.161  Positive charged surface: 501.163  Negative charged surface: 262.998  Volume: 465.375
  Hydrophobic surface: 579.272  Hydrophilic surface: 184.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02504521
NCID-ZINC05835429