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


ENAMINE-ZINC05017493

 MMsINC code: MMs01575238
Type: Neutral
Formula: C14H18N4O3S3
SMILES:   s1cccc1-c1nc(SCC(=O)N(CC)C2CCS(=O)(=O)C2)[nH]n1
InChI:   InChI=1/C14H18N4O3S3/c1-2-18(10-5-7-24(20,21)9-10)12(19)8-23-14-15-13(16-17-14)11-4-3-6-22-11/h3-4,6,10H,2,5,7-9H2,1H3,(H,15,16,17)/t10-/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)=56.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.521 g/mol  logS: -4.7703  SlogP: 1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443897  Sterimol/B1: 2.40653  Sterimol/B2: 2.44732  Sterimol/B3: 4.72429
  Sterimol/B4: 7.73727  Sterimol/L: 18.4623 
 
 Surface and Volume Properties
  Accessible surface: 615.992  Positive charged surface: 320.414  Negative charged surface: 295.578  Volume: 325.5
  Hydrophobic surface: 383.624  Hydrophilic surface: 232.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.