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


IFLAB-ZINC05144803

 MMsINC code: MMs02071083
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C18H18N4O2S2/c23-26(24,18-4-3-13-25-18)21-15-7-5-14(6-8-15)16-9-10-17(20-19-16)22-11-1-2-12-22/h3-10,13,21H,1-2,11-12H2

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)=127.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -4.93264  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469087  Sterimol/B1: 2.15264  Sterimol/B2: 3.01157  Sterimol/B3: 4.75285
  Sterimol/B4: 7.00415  Sterimol/L: 18.0438 
 
 Surface and Volume Properties
  Accessible surface: 614.175  Positive charged surface: 337.201  Negative charged surface: 272.437  Volume: 343.25
  Hydrophobic surface: 470.022  Hydrophilic surface: 144.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.