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


PUBCHEM-ZINC02081951

 MMsINC code: MMs02870782
Type: Neutral
Formula: C24H26ClN3O3S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2CC(CCc2c1C(=O)N)C(C)(C)C
InChI:   InChI=1/C24H26ClN3O3S/c1-12-18(20(28-31-12)14-7-5-6-8-16(14)25)22(30)27-23-19(21(26)29)15-10-9-13(24(2,3)4)11-17(15)32-23/h5-8,13H,9-11H2,1-4H3,(H2,26,29)(H,27,30)/t13-/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)=123.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.009 g/mol  logS: -8.8109  SlogP: 5.86706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127172  Sterimol/B1: 2.16615  Sterimol/B2: 3.41046  Sterimol/B3: 6.24547
  Sterimol/B4: 10.3647  Sterimol/L: 17.8735 
 
 Surface and Volume Properties
  Accessible surface: 733.738  Positive charged surface: 397.994  Negative charged surface: 335.744  Volume: 429.125
  Hydrophobic surface: 551.067  Hydrophilic surface: 182.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.