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


CHEMDIV-ZINC06800370

 MMsINC code: MMs01028885
Type: Neutral
Formula: C15H20N4O5S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NCCN1CCOCC1)c1occc1
InChI:   InChI=1/C15H20N4O5S/c1-18-13(15(20)16-4-5-19-6-9-23-10-7-19)11-12(17-25(18,21)22)14-3-2-8-24-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,20)

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)=50.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.414 g/mol  logS: -2.61424  SlogP: -0.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395624  Sterimol/B1: 2.16337  Sterimol/B2: 2.77657  Sterimol/B3: 4.59549
  Sterimol/B4: 9.88429  Sterimol/L: 16.3447 
 
 Surface and Volume Properties
  Accessible surface: 614.535  Positive charged surface: 411.202  Negative charged surface: 203.333  Volume: 320.25
  Hydrophobic surface: 464.084  Hydrophilic surface: 150.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01028886
CHEMDIV-ZINC06800370