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


ASINEX-ZINC00931282

 MMsINC code: MMs00224797
Type: Neutral
Formula: C23H23N5O3S2
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1C)-c1ccc(S(=O)(=O)N2CCCC2
)cc1
InChI:   InChI=1/C23H23N5O3S2/c1-27-22(16-8-10-17(11-9-16)33(30,31)28-12-4-5-13-28)25-26-23(27)32-15-21(29)19-14-24-20-7-3-2-6-18(19)20/h2-3,6-11,14,24H,4-5,12-13,15H2,1H3

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)=79.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.601 g/mol  logS: -7.04128  SlogP: 4.0821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028639  Sterimol/B1: 2.10842  Sterimol/B2: 4.19196  Sterimol/B3: 4.76136
  Sterimol/B4: 7.08558  Sterimol/L: 24.1689 
 
 Surface and Volume Properties
  Accessible surface: 753.461  Positive charged surface: 439.422  Negative charged surface: 308.981  Volume: 431
  Hydrophobic surface: 549.323  Hydrophilic surface: 204.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.