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


CHEMBLOCK-ZINC03135957

 MMsINC code: MMs00537027
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCCC)cc1
InChI:   InChI=1/C15H19N3O3S2/c1-2-3-4-5-14(19)17-12-6-8-13(9-7-12)23(20,21)18-15-16-10-11-22-15/h6-11H,2-5H2,1H3,(H,16,18)(H,17,19)

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)=36.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -4.47497  SlogP: 3.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312359  Sterimol/B1: 3.16002  Sterimol/B2: 3.97328  Sterimol/B3: 4.55483
  Sterimol/B4: 5.41761  Sterimol/L: 19.4523 
 
 Surface and Volume Properties
  Accessible surface: 597.523  Positive charged surface: 375.219  Negative charged surface: 222.304  Volume: 312
  Hydrophobic surface: 416.549  Hydrophilic surface: 180.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.