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


IFLAB-ZINC04190855

 MMsINC code: MMs02026901
Type: Neutral
Formula: C17H16ClN3O3S2
SMILES:   Clc1sc(cc1)C(=O)\N=C/1\Sc2cc(NC(=O)C)ccc2N\1CCOC
InChI:   InChI=1/C17H16ClN3O3S2/c1-10(22)19-11-3-4-12-14(9-11)26-17(21(12)7-8-24-2)20-16(23)13-5-6-15(18)25-13/h3-6,9H,7-8H2,1-2H3,(H,19,22)/b20-17-

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)=79.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.918 g/mol  logS: -5.56576  SlogP: 4.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464551  Sterimol/B1: 3.42839  Sterimol/B2: 3.45551  Sterimol/B3: 3.88371
  Sterimol/B4: 7.27637  Sterimol/L: 19.7544 
 
 Surface and Volume Properties
  Accessible surface: 641.711  Positive charged surface: 354.587  Negative charged surface: 287.124  Volume: 348.375
  Hydrophobic surface: 512.35  Hydrophilic surface: 129.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.