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


ASINEX-ZINC01355738

 MMsINC code: MMs00244163
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(nc1NC(=O)C1CC1)-c1cc2CCN(c2cc1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O2S/c1-14-2-4-16(5-3-14)22(28)26-11-10-18-12-17(8-9-20(18)26)19-13-29-23(24-19)25-21(27)15-6-7-15/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,24,25,27)

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)=151.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.28417  SlogP: 4.66989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710119  Sterimol/B1: 2.40261  Sterimol/B2: 2.89117  Sterimol/B3: 3.36593
  Sterimol/B4: 5.80942  Sterimol/L: 23.2879 
 
 Surface and Volume Properties
  Accessible surface: 685.297  Positive charged surface: 397.867  Negative charged surface: 287.43  Volume: 380
  Hydrophobic surface: 550.196  Hydrophilic surface: 135.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.