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


CHEMDIV-ZINC05036636

 MMsINC code: MMs00982290
Type: Neutral
Formula: C17H18ClN3O3S2
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C17H18ClN3O3S2/c1-2-21-13-10-16(18)25-15(13)9-14(21)17(22)20-8-7-11-3-5-12(6-4-11)26(19,23)24/h3-6,9-10H,2,7-8H2,1H3,(H,20,22)(H2,19,23,24)

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)=14.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.934 g/mol  logS: -4.91913  SlogP: 3.26237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345532  Sterimol/B1: 2.54172  Sterimol/B2: 2.98675  Sterimol/B3: 4.2345
  Sterimol/B4: 7.66444  Sterimol/L: 21.6325 
 
 Surface and Volume Properties
  Accessible surface: 663.812  Positive charged surface: 319.212  Negative charged surface: 344.601  Volume: 347.625
  Hydrophobic surface: 471.593  Hydrophilic surface: 192.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00982291
CHEMDIV-ZINC05036636