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


ASINEX-ZINC04149918

 MMsINC code: MMs00310969
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1
InChI:   InChI=1/C19H20N4O4S/c1-12-10-11-20-19(21-12)22-28(26,27)14-8-6-13(7-9-14)23-17(24)15-4-2-3-5-16(15)18(23)25/h6-11,15-16H,2-5H2,1H3,(H,20,21,22)/t15-,16+

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)=20.1776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.59274  SlogP: 2.26542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110004  Sterimol/B1: 2.42773  Sterimol/B2: 2.50808  Sterimol/B3: 5.56512
  Sterimol/B4: 8.75145  Sterimol/L: 15.7525 
 
 Surface and Volume Properties
  Accessible surface: 617.462  Positive charged surface: 382.636  Negative charged surface: 234.826  Volume: 347.875
  Hydrophobic surface: 457.655  Hydrophilic surface: 159.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.