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


NIH-ZINC04099437

 MMsINC code: MMs02531070
Type: Neutral
Formula: C20H19N5O3S3
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CCCN(S(=O)(=O)c2c3nsnc3ccc2)C1)C
InChI:   InChI=1/C20H19N5O3S3/c1-12-7-8-14-16(10-12)29-20(21-14)22-19(26)13-4-3-9-25(11-13)31(27,28)17-6-2-5-15-18(17)24-30-23-15/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,21,22,26)/t13-/m0/s1

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)=59.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.602 g/mol  logS: -5.87425  SlogP: 3.64882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370453  Sterimol/B1: 4.13933  Sterimol/B2: 4.62066  Sterimol/B3: 4.70306
  Sterimol/B4: 6.47875  Sterimol/L: 20.1019 
 
 Surface and Volume Properties
  Accessible surface: 696.652  Positive charged surface: 407.922  Negative charged surface: 288.731  Volume: 395.625
  Hydrophobic surface: 482.278  Hydrophilic surface: 214.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.