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


PUBCHEM-ZINC05929362

 MMsINC code: MMs03448354
Type: Neutral
Formula: C13H14Cl2N2O4S
SMILES:   Clc1cc(Cl)cc2n(C3OC(CO)C(O)C3O)c(SC)nc12
InChI:   InChI=1/C13H14Cl2N2O4S/c1-22-13-16-9-6(15)2-5(14)3-7(9)17(13)12-11(20)10(19)8(4-18)21-12/h2-3,8,10-12,18-20H,4H2,1H3/t8-,10-,11-,12-/m1/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)=82.8027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.237 g/mol  logS: -4.3549  SlogP: 1.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112986  Sterimol/B1: 2.27261  Sterimol/B2: 3.44071  Sterimol/B3: 4.36903
  Sterimol/B4: 9.4461  Sterimol/L: 13.6113 
 
 Surface and Volume Properties
  Accessible surface: 546.757  Positive charged surface: 283.28  Negative charged surface: 263.477  Volume: 292.75
  Hydrophobic surface: 364.965  Hydrophilic surface: 181.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03448355
PUBCHEM-ZINC05929362