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


ASINEX-ZINC04848550

 MMsINC code: MMs00378933
Type: Neutral
Formula: C21H25N3O2S2
SMILES:   s1cccc1CN(CC=1NC(=O)c2c3CCCCc3sc2N=1)C(=O)CCCC
InChI:   InChI=1/C21H25N3O2S2/c1-2-3-10-18(25)24(12-14-7-6-11-27-14)13-17-22-20(26)19-15-8-4-5-9-16(15)28-21(19)23-17/h6-7,11H,2-5,8-10,12-13H2,1H3,(H,22,23,26)

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)=48.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -6.12599  SlogP: 4.94714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681924  Sterimol/B1: 2.08684  Sterimol/B2: 3.21977  Sterimol/B3: 4.52099
  Sterimol/B4: 11.0979  Sterimol/L: 17.4901 
 
 Surface and Volume Properties
  Accessible surface: 678.518  Positive charged surface: 433.852  Negative charged surface: 244.666  Volume: 389.25
  Hydrophobic surface: 553.729  Hydrophilic surface: 124.789
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.