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


CHEMBRIDGE-ZINC01159454

 MMsINC code: MMs00675475
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)ccc1C(O)=O
InChI:   InChI=1/C19H19ClN2O3S/c1-19(2,3)12-6-4-11(5-7-12)16(23)22-18(26)21-13-8-9-14(17(24)25)15(20)10-13/h4-10H,1-3H3,(H,24,25)(H2,21,22,23,26)

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)=150.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -7.54163  SlogP: 4.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229711  Sterimol/B1: 2.45793  Sterimol/B2: 3.68028  Sterimol/B3: 4.56856
  Sterimol/B4: 4.65913  Sterimol/L: 20.5969 
 
 Surface and Volume Properties
  Accessible surface: 632.076  Positive charged surface: 332.335  Negative charged surface: 299.741  Volume: 349.625
  Hydrophobic surface: 386.322  Hydrophilic surface: 245.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00675476
CHEMBRIDGE-ZINC01159454