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


ASINEX-ZINC00906809

 MMsINC code: MMs00215305
Type: Neutral
Formula: C21H24ClN5OS
SMILES:   Clc1ccc(NCc2nnc(SC(C(=O)Nc3ccc(cc3)C)C)n2CC)cc1
InChI:   InChI=1/C21H24ClN5OS/c1-4-27-19(13-23-17-11-7-16(22)8-12-17)25-26-21(27)29-15(3)20(28)24-18-9-5-14(2)6-10-18/h5-12,15,23H,4,13H2,1-3H3,(H,24,28)/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=86.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.976 g/mol  logS: -6.75577  SlogP: 5.52402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256517  Sterimol/B1: 2.36054  Sterimol/B2: 3.18291  Sterimol/B3: 3.8863
  Sterimol/B4: 7.23539  Sterimol/L: 24.6529 
 
 Surface and Volume Properties
  Accessible surface: 735.827  Positive charged surface: 402.59  Negative charged surface: 333.237  Volume: 405.25
  Hydrophobic surface: 581.715  Hydrophilic surface: 154.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.