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


COMGENEX-ZINC06868792

 MMsINC code: MMs01217162
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S(Cc1oc(cc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N(CC)CC)C
InChI:   InChI=1/C20H28N4O3S/c1-4-24(5-2)18-11-14(3)22-20(23-18)28-13-16-8-9-17(27-16)19(25)21-12-15-7-6-10-26-15/h8-9,11,15H,4-7,10,12-13H2,1-3H3,(H,21,25)/t15-/m0/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)=32.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -5.6309  SlogP: 3.69172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083369  Sterimol/B1: 3.00923  Sterimol/B2: 4.48329  Sterimol/B3: 6.43241
  Sterimol/B4: 8.28972  Sterimol/L: 19.4342 
 
 Surface and Volume Properties
  Accessible surface: 751.06  Positive charged surface: 532.089  Negative charged surface: 218.971  Volume: 395.625
  Hydrophobic surface: 565.058  Hydrophilic surface: 186.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.