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


CHEMDIV-ZINC06867273

 MMsINC code: MMs01048878
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)Nc1ccccc1C)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C24H27N3O2S/c1-18-9-3-5-11-20(18)25-23(28)17-30-22-15-27(21-12-6-4-10-19(21)22)16-24(29)26-13-7-2-8-14-26/h3-6,9-12,15H,2,7-8,13-14,16-17H2,1H3,(H,25,28)

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)=90.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.56782  SlogP: 4.95942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332824  Sterimol/B1: 3.04704  Sterimol/B2: 3.37257  Sterimol/B3: 4.0318
  Sterimol/B4: 11.0257  Sterimol/L: 19.6106 
 
 Surface and Volume Properties
  Accessible surface: 733.403  Positive charged surface: 469.392  Negative charged surface: 258.984  Volume: 414.125
  Hydrophobic surface: 638.554  Hydrophilic surface: 94.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.