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


IBS-ZINC01035598

 MMsINC code: MMs01760501
Type: Neutral
Formula: C17H13ClN2O4S
SMILES:   Clc1ccccc1C1=NOC(C1)CN1S(=O)(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C17H13ClN2O4S/c18-14-7-3-1-5-12(14)15-9-11(24-19-15)10-20-17(21)13-6-2-4-8-16(13)25(20,22)23/h1-8,11H,9-10H2/t11-/m0/s1

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)=68.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.82 g/mol  logS: -4.91832  SlogP: 2.6777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446847  Sterimol/B1: 2.11567  Sterimol/B2: 3.69659  Sterimol/B3: 5.20112
  Sterimol/B4: 5.69822  Sterimol/L: 18.3226 
 
 Surface and Volume Properties
  Accessible surface: 578.061  Positive charged surface: 268.293  Negative charged surface: 309.768  Volume: 308.375
  Hydrophobic surface: 453.767  Hydrophilic surface: 124.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.