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


KEYORGANICS-ZINC04001899

 MMsINC code: MMs02114611
Type: Neutral
Formula: C18H13Cl2N3O2S
SMILES:   Clc1cc(Nc2sc(cn2)C(=O)\C=C(/O)\Nc2ccccc2)ccc1Cl
InChI:   InChI=1/C18H13Cl2N3O2S/c19-13-7-6-12(8-14(13)20)23-18-21-10-16(26-18)15(24)9-17(25)22-11-4-2-1-3-5-11/h1-10,22,25H,(H,21,23)/b17-9-

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)=77.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.293 g/mol  logS: -6.22964  SlogP: 5.8877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0108245  Sterimol/B1: 2.67918  Sterimol/B2: 2.97209  Sterimol/B3: 4.28601
  Sterimol/B4: 4.79082  Sterimol/L: 21.9676 
 
 Surface and Volume Properties
  Accessible surface: 644.518  Positive charged surface: 295.492  Negative charged surface: 349.026  Volume: 341
  Hydrophobic surface: 538.881  Hydrophilic surface: 105.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02114613
KEYORGANICS-ZINC04001899


MMs02114614
KEYORGANICS-ZINC04001899


MMs02114612
KEYORGANICS-ZINC04001899


MMs02114615
KEYORGANICS-ZINC04001899