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


CHEMBLOCK-ZINC04577665

 MMsINC code: MMs00558722
Type: Neutral
Formula: C15H13NO5S3
SMILES:   s1c2cc(SCC(OC)=O)cc3SCC(=O)Nc(c23)c1C(OC)=O
InChI:   InChI=1/C15H13NO5S3/c1-20-11(18)6-22-7-3-8-12-9(4-7)24-14(15(19)21-2)13(12)16-10(17)5-23-8/h3-4H,5-6H2,1-2H3,(H,16,17)

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)=84.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -6.22186  SlogP: 2.9972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145201  Sterimol/B1: 2.55456  Sterimol/B2: 2.95745  Sterimol/B3: 4.921
  Sterimol/B4: 6.94251  Sterimol/L: 17.0327 
 
 Surface and Volume Properties
  Accessible surface: 579.446  Positive charged surface: 347.241  Negative charged surface: 228.866  Volume: 312.125
  Hydrophobic surface: 375.777  Hydrophilic surface: 203.669
 
 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.