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


CHEMDIV-ZINC04035559

 MMsINC code: MMs00923788
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1cc(NC(=O)Cn2c3sccc3cc2C(OC)=O)c(OC)cc1
InChI:   InChI=1/C17H15ClN2O4S/c1-23-14-4-3-11(18)8-12(14)19-15(21)9-20-13(17(22)24-2)7-10-5-6-25-16(10)20/h3-8H,9H2,1-2H3,(H,19,21)

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)=97.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.30279  SlogP: 4.0565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956625  Sterimol/B1: 2.72228  Sterimol/B2: 5.16014  Sterimol/B3: 5.49552
  Sterimol/B4: 7.03986  Sterimol/L: 15.0541 
 
 Surface and Volume Properties
  Accessible surface: 605.789  Positive charged surface: 342.484  Negative charged surface: 257.415  Volume: 327.625
  Hydrophobic surface: 535.874  Hydrophilic surface: 69.915
 
 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.