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


IBS-ZINC02343895

 MMsINC code: MMs01838147
Type: Neutral
Formula: C18H16N4O4S2
SMILES:   s1ccnc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C18H16N4O4S2/c1-12(23)20-14-6-8-16(9-7-14)28(25,26)22-15-4-2-13(3-5-15)17(24)21-18-19-10-11-27-18/h2-11,22H,1H3,(H,20,23)(H,19,21,24)

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)=79.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.482 g/mol  logS: -4.69753  SlogP: 3.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829865  Sterimol/B1: 2.17307  Sterimol/B2: 4.07552  Sterimol/B3: 4.17598
  Sterimol/B4: 10.1975  Sterimol/L: 17.315 
 
 Surface and Volume Properties
  Accessible surface: 647.343  Positive charged surface: 352.422  Negative charged surface: 294.92  Volume: 351.125
  Hydrophobic surface: 443.847  Hydrophilic surface: 203.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.