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


ASINEX-ZINC04860791

 MMsINC code: MMs00387490
Type: Neutral
Formula: C17H24N4O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H24N4O2S/c1-11-6-4-5-7-14(11)18-15(22)10-24-17-20-19-16(21(17)3)13-8-9-23-12(13)2/h8-9,11,14H,4-7,10H2,1-3H3,(H,18,22)/t11-,14+/m1/s1

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)=46.0939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -5.94371  SlogP: 3.52972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535755  Sterimol/B1: 2.03023  Sterimol/B2: 3.96227  Sterimol/B3: 4.27415
  Sterimol/B4: 6.84251  Sterimol/L: 18.6046 
 
 Surface and Volume Properties
  Accessible surface: 622.19  Positive charged surface: 401.805  Negative charged surface: 220.385  Volume: 336.125
  Hydrophobic surface: 494.08  Hydrophilic surface: 128.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.