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


PUBCHEM-ZINC05161275

 MMsINC code: MMs03216718
Type: Ionized
Formula: C14H14ClN2O7S-
SMILES:   ClCC(=O)\C=C(\O)/NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h2,10,13,16,20H,3-5H2,1H3,(H,22,23)/p-1/b9-2+/t10-,13+/m1/s1

Download   format file 
Drug Similarity  |  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)=53.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.792 g/mol  logS: -3.17962  SlogP: -1.3659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654184  Sterimol/B1: 3.54753  Sterimol/B2: 4.00256  Sterimol/B3: 4.07093
  Sterimol/B4: 5.50112  Sterimol/L: 19.424 
 
 Surface and Volume Properties
  Accessible surface: 609.283  Positive charged surface: 263.146  Negative charged surface: 319.634  Volume: 314.125
  Hydrophobic surface: 248.507  Hydrophilic surface: 360.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03216709
PUBCHEM-ZINC05161275