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


ASINEX-ZINC00800355

 MMsINC code: MMs00169761
Type: Neutral
Formula: C20H21N5O2S2
SMILES:   s1cccc1CN(C(C(=O)NC1CCCC1)c1ccncc1)C(=O)c1nnsc1
InChI:   InChI=1/C20H21N5O2S2/c26-19(22-15-4-1-2-5-15)18(14-7-9-21-10-8-14)25(12-16-6-3-11-28-16)20(27)17-13-29-24-23-17/h3,6-11,13,15,18H,1-2,4-5,12H2,(H,22,26)/t18-/m1/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)=119.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.553 g/mol  logS: -3.48503  SlogP: 3.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169313  Sterimol/B1: 3.5936  Sterimol/B2: 4.01399  Sterimol/B3: 5.70291
  Sterimol/B4: 7.5463  Sterimol/L: 15.6504 
 
 Surface and Volume Properties
  Accessible surface: 629.036  Positive charged surface: 415.192  Negative charged surface: 213.844  Volume: 381.5
  Hydrophobic surface: 541.66  Hydrophilic surface: 87.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.