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


ANALYTICONDISCOVERY-ZINC05433977

 MMsINC code: MMs00037873
Type: Neutral
Formula: C20H24N4O3S
SMILES:   s1cccc1C(=O)NC1C2OCC(Nc3nc(ccn3)C3CCCC3)C2OC1
InChI:   InChI=1/C20H24N4O3S/c25-19(16-6-3-9-28-16)22-14-10-26-18-15(11-27-17(14)18)24-20-21-8-7-13(23-20)12-4-1-2-5-12/h3,6-9,12,14-15,17-18H,1-2,4-5,10-11H2,(H,22,25)(H,21,23,24)/t14-,15-,17+,18+/m0/s1

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)=74.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -4.66137  SlogP: 2.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309193  Sterimol/B1: 3.45934  Sterimol/B2: 3.53228  Sterimol/B3: 3.93359
  Sterimol/B4: 6.19177  Sterimol/L: 22.2467 
 
 Surface and Volume Properties
  Accessible surface: 686.711  Positive charged surface: 466.582  Negative charged surface: 220.129  Volume: 370.5
  Hydrophobic surface: 577.977  Hydrophilic surface: 108.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.