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


CHEMBLOCK-ZINC01057806

 MMsINC code: MMs00511423
Type: Neutral
Formula: C22H13N3O3S
SMILES:   s1c2c(nc1NC(=O)c1ccc(N3C(=O)c4c(cccc4)C3=O)cc1)cccc2
InChI:   InChI=1/C22H13N3O3S/c26-19(24-22-23-17-7-3-4-8-18(17)29-22)13-9-11-14(12-10-13)25-20(27)15-5-1-2-6-16(15)21(25)28/h1-12H,(H,23,24,26)

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)=105.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.43 g/mol  logS: -7.01543  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18161e-07  Sterimol/B1: 2.17986  Sterimol/B2: 2.19014  Sterimol/B3: 3.1089
  Sterimol/B4: 5.35241  Sterimol/L: 22.147 
 
 Surface and Volume Properties
  Accessible surface: 637.01  Positive charged surface: 309.674  Negative charged surface: 327.336  Volume: 351.25
  Hydrophobic surface: 489.611  Hydrophilic surface: 147.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.