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


IFLAB-ZINC04193954

 MMsINC code: MMs02027743
Type: Neutral
Formula: C14H18ClNO6S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(OCC)=O)C2CCS(=O)(=O)C2)cc1
InChI:   InChI=1/C14H18ClNO6S2/c1-2-22-14(17)9-16(12-7-8-23(18,19)10-12)24(20,21)13-5-3-11(15)4-6-13/h3-6,12H,2,7-10H2,1H3/t12-/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)=54.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.884 g/mol  logS: -3.22989  SlogP: 1.0809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26944  Sterimol/B1: 2.24603  Sterimol/B2: 3.79881  Sterimol/B3: 5.17849
  Sterimol/B4: 10.0137  Sterimol/L: 13.2855 
 
 Surface and Volume Properties
  Accessible surface: 572.914  Positive charged surface: 278.997  Negative charged surface: 293.916  Volume: 318.125
  Hydrophobic surface: 395.297  Hydrophilic surface: 177.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.