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


NIH-ZINC04035774

 MMsINC code: MMs02527942
Type: Neutral
Formula: C24H27N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N(Cc1ccccc1)C)c1c(noc1\C=C\c1occc1)
C
InChI:   InChI=1/C24H27N3O5S/c1-18-23(22(32-25-18)11-10-21-9-6-16-31-21)33(29,30)27-14-12-20(13-15-27)24(28)26(2)17-19-7-4-3-5-8-19/h3-11,16,20H,12-15,17H2,1-2H3/b11-10+

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)=70.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.562 g/mol  logS: -4.55329  SlogP: 4.07212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718434  Sterimol/B1: 2.17457  Sterimol/B2: 4.64836  Sterimol/B3: 4.90691
  Sterimol/B4: 10.5343  Sterimol/L: 19.6506 
 
 Surface and Volume Properties
  Accessible surface: 738.457  Positive charged surface: 431.201  Negative charged surface: 307.257  Volume: 430.5
  Hydrophobic surface: 628.497  Hydrophilic surface: 109.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.