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


ASINEX-ZINC02421567

 MMsINC code: MMs00271050
Type: Tautomer
Formula: C21H20N6S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1)C
InChI:   InChI=1/C21H20N6S/c1-12-4-9-17-18(10-12)28-19(26-17)15-5-7-16(8-6-15)25-20(22)27-21-23-13(2)11-14(3)24-21/h4-11H,1-3H3,(H3,22,23,24,25,27)

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)=64.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.499 g/mol  logS: -7.42888  SlogP: 5.13733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134901  Sterimol/B1: 2.58208  Sterimol/B2: 3.26044  Sterimol/B3: 4.4279
  Sterimol/B4: 5.73316  Sterimol/L: 22.5926 
 
 Surface and Volume Properties
  Accessible surface: 690.968  Positive charged surface: 424.018  Negative charged surface: 266.95  Volume: 368.375
  Hydrophobic surface: 569.194  Hydrophilic surface: 121.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00271049
ASINEX-ZINC02421567