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


ENAMINE-ZINC03235958

 MMsINC code: MMs01321854
Type: Neutral
Formula: C20H15N5O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(NC(=O)c3c4c([nH]c3)cccc4)C=1N)cccc2
InChI:   InChI=1/C20H15N5O2S/c21-18-17(20-23-14-7-3-4-8-16(14)28-20)15(26)10-25(18)24-19(27)12-9-22-13-6-2-1-5-11(12)13/h1-9,22H,10,21H2,(H,24,27)

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)=100.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.439 g/mol  logS: -4.68708  SlogP: 2.6346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444458  Sterimol/B1: 2.21464  Sterimol/B2: 2.28141  Sterimol/B3: 4.74167
  Sterimol/B4: 7.30278  Sterimol/L: 19.7897 
 
 Surface and Volume Properties
  Accessible surface: 633.953  Positive charged surface: 346.295  Negative charged surface: 281.814  Volume: 342.75
  Hydrophobic surface: 430.283  Hydrophilic surface: 203.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.