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


COMGENEX-ZINC00742585

 MMsINC code: MMs01126810
Type: Neutral
Formula: C24H32N2O2S
SMILES:   s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)C1CCCC1)C(C)C
InChI:   InChI=1/C24H32N2O2S/c1-18(2)26(24(28)21-11-7-8-12-21)17-23(27)25(15-20-9-5-4-6-10-20)16-22-14-13-19(3)29-22/h4-6,9-10,13-14,18,21H,7-8,11-12,15-17H2,1-3H3

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)=93.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.598 g/mol  logS: -5.37328  SlogP: 5.54532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186249  Sterimol/B1: 4.52314  Sterimol/B2: 4.73961  Sterimol/B3: 6.13506
  Sterimol/B4: 7.74422  Sterimol/L: 16.19 
 
 Surface and Volume Properties
  Accessible surface: 678.279  Positive charged surface: 429.688  Negative charged surface: 248.59  Volume: 421.75
  Hydrophobic surface: 606.033  Hydrophilic surface: 72.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.