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


ENAMINE-ZINC03242088

 MMsINC code: MMs01325395
Type: Neutral
Formula: C24H20N4O2S2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(=O)N\N=C\c1ccc(NC(=O)C)cc1)cccc2
InChI:   InChI=1/C24H20N4O2S2/c1-16(29)26-20-12-8-17(9-13-20)14-25-28-23(30)19-10-6-18(7-11-19)15-31-24-27-21-4-2-3-5-22(21)32-24/h2-14H,15H2,1H3,(H,26,29)(H,28,30)/b25-14+

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)=118.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.582 g/mol  logS: -7.82375  SlogP: 5.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134482  Sterimol/B1: 3.56077  Sterimol/B2: 3.6983  Sterimol/B3: 4.19895
  Sterimol/B4: 5.31636  Sterimol/L: 27.7978 
 
 Surface and Volume Properties
  Accessible surface: 781.979  Positive charged surface: 420.304  Negative charged surface: 361.675  Volume: 423.375
  Hydrophobic surface: 580.268  Hydrophilic surface: 201.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.