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


ASINEX-ZINC04945547

 MMsINC code: MMs00410563
Type: Neutral
Formula: C20H17N5O2S
SMILES:   S(CC=1NC(=O)c2c(N=1)cccc2)c1nnc(n1CC=C)-c1ccccc1O
InChI:   InChI=1/C20H17N5O2S/c1-2-11-25-18(14-8-4-6-10-16(14)26)23-24-20(25)28-12-17-21-15-9-5-3-7-13(15)19(27)22-17/h2-10,26H,1,11-12H2,(H,21,22,27)

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)=76.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -6.92138  SlogP: 3.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360245  Sterimol/B1: 2.097  Sterimol/B2: 2.46798  Sterimol/B3: 5.03752
  Sterimol/B4: 7.71835  Sterimol/L: 19.8397 
 
 Surface and Volume Properties
  Accessible surface: 647.628  Positive charged surface: 361.57  Negative charged surface: 286.058  Volume: 356
  Hydrophobic surface: 411.95  Hydrophilic surface: 235.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.