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


CHEMDIV-ZINC03658319

 MMsINC code: MMs00915455
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(c1ccc(cc1)C)c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C24H27N3O2S/c1-18-7-9-19(10-8-18)30-23-17-21(20-5-2-3-6-22(20)26-23)24(28)25-11-4-12-27-13-15-29-16-14-27/h2-3,5-10,17H,4,11-16H2,1H3,(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)=94.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.14113  SlogP: 4.14652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264768  Sterimol/B1: 2.51828  Sterimol/B2: 3.39875  Sterimol/B3: 4.09604
  Sterimol/B4: 9.23552  Sterimol/L: 21.9087 
 
 Surface and Volume Properties
  Accessible surface: 743.768  Positive charged surface: 507.222  Negative charged surface: 231.017  Volume: 411.125
  Hydrophobic surface: 644.894  Hydrophilic surface: 98.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00915456
CHEMDIV-ZINC03658319