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


ASINEX-ZINC05001798

 MMsINC code: MMs00431082
Type: Neutral
Formula: C21H20N4O3S
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)c1cc2NC(=O)N(c2cc1)C1CCCC1
InChI:   InChI=1/C21H20N4O3S/c1-28-14-7-8-15-18(11-14)29-20(22-15)24-19(26)12-6-9-17-16(10-12)23-21(27)25(17)13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H,23,27)(H,22,24,26)

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)=90.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -5.7637  SlogP: 4.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128449  Sterimol/B1: 3.31358  Sterimol/B2: 3.52755  Sterimol/B3: 4.16347
  Sterimol/B4: 4.78901  Sterimol/L: 22.7623 
 
 Surface and Volume Properties
  Accessible surface: 667.227  Positive charged surface: 425.174  Negative charged surface: 242.053  Volume: 368.125
  Hydrophobic surface: 529.397  Hydrophilic surface: 137.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.