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


ASINEX-ZINC04898916

 MMsINC code: MMs00398896
Type: Neutral
Formula: C18H21N5O3S
SMILES:   S(CC(=O)NCCCC)c1nc2n(c3c(cc(cc3)C)c2nn1)CC(O)=O
InChI:   InChI=1/C18H21N5O3S/c1-3-4-7-19-14(24)10-27-18-20-17-16(21-22-18)12-8-11(2)5-6-13(12)23(17)9-15(25)26/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,24)(H,25,26)

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)=56.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.464 g/mol  logS: -6.35412  SlogP: 2.64732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013069  Sterimol/B1: 2.93108  Sterimol/B2: 3.23692  Sterimol/B3: 4.59135
  Sterimol/B4: 7.56851  Sterimol/L: 21.3843 
 
 Surface and Volume Properties
  Accessible surface: 690.769  Positive charged surface: 430.152  Negative charged surface: 254.352  Volume: 357
  Hydrophobic surface: 429.456  Hydrophilic surface: 261.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00398897
ASINEX-ZINC04898916