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


ASINEX-ZINC04162021

 MMsINC code: MMs00313131
Type: Neutral
Formula: C20H30N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(CC)CC)NC
InChI:   InChI=1/C20H30N4O2S/c1-5-23(6-2)10-7-11-24(20(27)21-3)14-16-12-15-8-9-17(26-4)13-18(15)22-19(16)25/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,21,27)(H,22,25)

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)=65.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -4.39062  SlogP: 2.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686177  Sterimol/B1: 2.26039  Sterimol/B2: 4.3903  Sterimol/B3: 6.01448
  Sterimol/B4: 6.19267  Sterimol/L: 19.8824 
 
 Surface and Volume Properties
  Accessible surface: 691.128  Positive charged surface: 514.456  Negative charged surface: 176.672  Volume: 390
  Hydrophobic surface: 521.448  Hydrophilic surface: 169.68
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00313132
ASINEX-ZINC04162021