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


CHEMDIV-ZINC06783280

 MMsINC code: MMs01022822
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cccc1C1N(CC(C)C)C(=O)c2c(cccc2)C1C(=O)Nc1ncccc1C
InChI:   InChI=1/C24H25N3O2S/c1-15(2)14-27-21(19-11-7-13-30-19)20(17-9-4-5-10-18(17)24(27)29)23(28)26-22-16(3)8-6-12-25-22/h4-13,15,20-21H,14H2,1-3H3,(H,25,26,28)/t20-,21-/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)=106.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.99879  SlogP: 5.12242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250804  Sterimol/B1: 2.60525  Sterimol/B2: 3.08504  Sterimol/B3: 7.12113
  Sterimol/B4: 9.44691  Sterimol/L: 15.5994 
 
 Surface and Volume Properties
  Accessible surface: 663.078  Positive charged surface: 412.579  Negative charged surface: 250.499  Volume: 402.625
  Hydrophobic surface: 590.456  Hydrophilic surface: 72.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.