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


IBS-ZINC05025849

 MMsINC code: MMs01914058
Type: Neutral
Formula: C18H18ClN3O2S2
SMILES:   Clc1cc(C)c(NC(=O)CSC2=Nc3sc(C)c(c3C(=O)N2C)C)cc1
InChI:   InChI=1/C18H18ClN3O2S2/c1-9-7-12(19)5-6-13(9)20-14(23)8-25-18-21-16-15(17(24)22(18)4)10(2)11(3)26-16/h5-7H,8H2,1-4H3,(H,20,23)

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)=70.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.946 g/mol  logS: -6.46336  SlogP: 4.77176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138452  Sterimol/B1: 2.19322  Sterimol/B2: 2.64806  Sterimol/B3: 3.4882
  Sterimol/B4: 7.99867  Sterimol/L: 20.0997 
 
 Surface and Volume Properties
  Accessible surface: 656.079  Positive charged surface: 355.275  Negative charged surface: 300.804  Volume: 355
  Hydrophobic surface: 556.131  Hydrophilic surface: 99.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.