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


PUBCHEM-ZINC02934414

 MMsINC code: MMs02962359
Type: Neutral
Formula: C18H13Cl2NO4S2
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C/1\SC(=S)N(CCCC(O)=O)C\1=O
InChI:   InChI=1/C18H13Cl2NO4S2/c19-12-5-3-10(8-13(12)20)14-6-4-11(25-14)9-15-17(24)21(18(26)27-15)7-1-2-16(22)23/h3-6,8-9H,1-2,7H2,(H,22,23)/b15-9+

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)=58.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.343 g/mol  logS: -7.93281  SlogP: 5.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405517  Sterimol/B1: 3.05416  Sterimol/B2: 3.79706  Sterimol/B3: 5.54174
  Sterimol/B4: 7.8777  Sterimol/L: 15.5671 
 
 Surface and Volume Properties
  Accessible surface: 643.131  Positive charged surface: 248.741  Negative charged surface: 394.39  Volume: 358.5
  Hydrophobic surface: 419.318  Hydrophilic surface: 223.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02962360
PUBCHEM-ZINC02934414