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


COMGENEX-ZINC06764933

 MMsINC code: MMs01200393
Type: Neutral
Formula: C21H28N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NC1CC1)c1nc(cc(n1)N(CC)CC)COC
InChI:   InChI=1/C21H28N4O2S/c1-4-25(5-2)19-12-18(13-27-3)23-21(24-19)28-14-15-7-6-8-16(11-15)20(26)22-17-9-10-17/h6-8,11-12,17H,4-5,9-10,13-14H2,1-3H3,(H,22,26)

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)=55.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.5395  SlogP: 4.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675589  Sterimol/B1: 2.11801  Sterimol/B2: 5.18795  Sterimol/B3: 7.15654
  Sterimol/B4: 7.6263  Sterimol/L: 20.3503 
 
 Surface and Volume Properties
  Accessible surface: 754.839  Positive charged surface: 529.941  Negative charged surface: 224.897  Volume: 400.75
  Hydrophobic surface: 542.824  Hydrophilic surface: 212.015
 
 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.