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


ASINEX-ZINC00791304

 MMsINC code: MMs00164979
Type: Neutral
Formula: C24H23N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OCC)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H23N3O3S/c1-4-30-20-8-6-5-7-19(20)26-21(28)12-27-14-25-23-22(24(27)29)18(13-31-23)17-10-9-15(2)16(3)11-17/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)

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)=108.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -7.69499  SlogP: 5.18494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988292  Sterimol/B1: 2.61823  Sterimol/B2: 5.24559  Sterimol/B3: 6.32845
  Sterimol/B4: 6.47719  Sterimol/L: 18.5449 
 
 Surface and Volume Properties
  Accessible surface: 722.531  Positive charged surface: 440.181  Negative charged surface: 282.351  Volume: 407.625
  Hydrophobic surface: 606.036  Hydrophilic surface: 116.495
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.