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


CHEMDIV-ZINC06810477

 MMsINC code: MMs01038161
Type: Neutral
Formula: C17H19ClN4O2S2
SMILES:   Clc1cnc(SCC)nc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NC
InChI:   InChI=1/C17H19ClN4O2S2/c1-3-25-17-20-8-10(18)13(21-17)15(24)22-16-12(14(23)19-2)9-6-4-5-7-11(9)26-16/h8H,3-7H2,1-2H3,(H,19,23)(H,22,24)

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)=61.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.95 g/mol  logS: -6.29524  SlogP: 3.79414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217633  Sterimol/B1: 2.93408  Sterimol/B2: 3.32705  Sterimol/B3: 4.29722
  Sterimol/B4: 8.18023  Sterimol/L: 18.8663 
 
 Surface and Volume Properties
  Accessible surface: 667.066  Positive charged surface: 443.353  Negative charged surface: 223.713  Volume: 355.625
  Hydrophobic surface: 509.251  Hydrophilic surface: 157.815
 
 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.