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


COMGENEX-ZINC04355818

 MMsINC code: MMs01132100
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C(=O)N)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O3S/c1-28-16-6-4-15(5-7-16)25-18(13-17(23-25)19-3-2-12-29-19)21(27)24-10-8-14(9-11-24)20(22)26/h2-7,12-14H,8-11H2,1H3,(H2,22,26)

Download   format file 
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)=99.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.38738  SlogP: 2.9469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978676  Sterimol/B1: 2.17326  Sterimol/B2: 3.80719  Sterimol/B3: 4.24912
  Sterimol/B4: 12.2157  Sterimol/L: 16.3183 
 
 Surface and Volume Properties
  Accessible surface: 685.293  Positive charged surface: 432.9  Negative charged surface: 252.392  Volume: 377.5
  Hydrophobic surface: 535.325  Hydrophilic surface: 149.968
 
 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: no related molecules available.