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


CHEMDIV-ZINC05012916

 MMsINC code: MMs00979132
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)NCCc1ccc(cc1)C)C
InChI:   InChI=1/C18H20N4O3S2/c1-13-6-8-14(9-7-13)10-11-19-17(23)12-22(2)27(24,25)16-5-3-4-15-18(16)21-26-20-15/h3-9H,10-12H2,1-2H3,(H,19,23)

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)=86.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -4.28405  SlogP: 1.97909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725328  Sterimol/B1: 2.79404  Sterimol/B2: 4.62263  Sterimol/B3: 4.77461
  Sterimol/B4: 6.06895  Sterimol/L: 17.1316 
 
 Surface and Volume Properties
  Accessible surface: 612.723  Positive charged surface: 377.858  Negative charged surface: 234.865  Volume: 354.5
  Hydrophobic surface: 458.957  Hydrophilic surface: 153.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.