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


CHEMBLOCK-ZINC04614415

 MMsINC code: MMs00561705
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(S(=O)(=O)N)ccc1)C
InChI:   InChI=1/C17H17N3O3S2/c1-10-5-6-13-14(9-18)17(24-15(13)7-10)20-16(21)11-3-2-4-12(8-11)25(19,22)23/h2-4,8,10H,5-7H2,1H3,(H,20,21)(H2,19,22,23)/t10-/m1/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)=48.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -5.50145  SlogP: 2.64422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184302  Sterimol/B1: 2.74295  Sterimol/B2: 2.99725  Sterimol/B3: 3.04325
  Sterimol/B4: 7.51601  Sterimol/L: 18.5339 
 
 Surface and Volume Properties
  Accessible surface: 606.003  Positive charged surface: 337.018  Negative charged surface: 268.985  Volume: 323.5
  Hydrophobic surface: 353.161  Hydrophilic surface: 252.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00561706
CHEMBLOCK-ZINC04614415