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


ENAMINE-ZINC03216906

 MMsINC code: MMs01310673
Type: Tautomer
Formula: C22H17N7S
SMILES:   s1cccc1-c1nn(cc1C1n2c3c(nc2N=C(N1)N)cccc3)-c1ccccc1
InChI:   InChI=1/C22H17N7S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18/h1-13,20H,(H3,23,24,25,26)/t20-/m0/s1

Download   format file 
Drug Similarity  |  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)=44.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.493 g/mol  logS: -6.51351  SlogP: 4.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367886  Sterimol/B1: 5.07494  Sterimol/B2: 5.30757  Sterimol/B3: 5.88869
  Sterimol/B4: 9.14173  Sterimol/L: 12.935 
 
 Surface and Volume Properties
  Accessible surface: 649.215  Positive charged surface: 336.855  Negative charged surface: 312.36  Volume: 376
  Hydrophobic surface: 497.96  Hydrophilic surface: 151.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01310672
ENAMINE-ZINC03216906