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


ASINEX-ZINC01238195

 MMsINC code: MMs00233887
Type: Neutral
Formula: C30H27N5O3S2
SMILES:   s1cc(nc1NC(=O)c1cc2nc(CC)c(nc2cc1)CC)-c1cc2CCN(S(=O)(=O)c3cc
ccc3)c2cc1
InChI:   InChI=1/C30H27N5O3S2/c1-3-23-24(4-2)32-26-17-21(10-12-25(26)31-23)29(36)34-30-33-27(18-39-30)19-11-13-28-20(16-19)14-15-35(28)40(37,38)22-8-6-5-7-9-22/h5-13,16-18H,3-4,14-15H2,1-2H3,(H,33,34,36)

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)=143.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.71 g/mol  logS: -7.47223  SlogP: 5.88171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282852  Sterimol/B1: 2.72998  Sterimol/B2: 3.55448  Sterimol/B3: 5.47639
  Sterimol/B4: 6.87882  Sterimol/L: 25.4078 
 
 Surface and Volume Properties
  Accessible surface: 866.5  Positive charged surface: 485.003  Negative charged surface: 381.497  Volume: 516.75
  Hydrophobic surface: 680.462  Hydrophilic surface: 186.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.