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


ASINEX-ZINC04125426

 MMsINC code: MMs00305919
Type: Neutral
Formula: C18H21N5O4S
SMILES:   S(CC(=O)Nc1cc(NC(=O)C)ccc1C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C18H21N5O4S/c1-4-27-17(26)13-8-20-18(23-16(13)19)28-9-15(25)22-14-7-12(21-11(3)24)6-5-10(14)2/h5-8H,4,9H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)

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)=75.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.463 g/mol  logS: -5.01831  SlogP: 2.23312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00916421  Sterimol/B1: 2.40944  Sterimol/B2: 3.0395  Sterimol/B3: 3.65949
  Sterimol/B4: 7.67975  Sterimol/L: 22.0766 
 
 Surface and Volume Properties
  Accessible surface: 708.171  Positive charged surface: 473.605  Negative charged surface: 234.565  Volume: 363.625
  Hydrophobic surface: 436.366  Hydrophilic surface: 271.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.