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


ASINEX-ZINC04187600

 MMsINC code: MMs00316202
Type: Neutral
Formula: C17H18N4O2S2
SMILES:   s1ccnc1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1CCCC
InChI:   InChI=1/C17H18N4O2S2/c1-2-3-9-21-15(23)12-6-4-5-7-13(12)19-17(21)25-11-14(22)20-16-18-8-10-24-16/h4-8,10H,2-3,9,11H2,1H3,(H,18,20,22)

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)=41.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.489 g/mol  logS: -5.6453  SlogP: 3.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334899  Sterimol/B1: 2.13726  Sterimol/B2: 2.53873  Sterimol/B3: 4.26909
  Sterimol/B4: 11.8761  Sterimol/L: 17.034 
 
 Surface and Volume Properties
  Accessible surface: 639.256  Positive charged surface: 395.216  Negative charged surface: 244.041  Volume: 334.625
  Hydrophobic surface: 478.187  Hydrophilic surface: 161.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.