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


CHEMBRIDGE-ZINC03002808

 MMsINC code: MMs00750896
Type: Neutral
Formula: C13H9ClN2O4S2
SMILES:   Clc1cc(\C=C\2/SC(=S)N(CC=C)C/2=O)c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C13H9ClN2O4S2/c1-2-3-15-12(18)10(22-13(15)21)5-7-4-8(14)6-9(11(7)17)16(19)20/h2,4-6,17H,1,3H2/b10-5+

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)=74.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.81 g/mol  logS: -5.89675  SlogP: 3.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510283  Sterimol/B1: 3.05505  Sterimol/B2: 3.34927  Sterimol/B3: 4.13215
  Sterimol/B4: 6.40202  Sterimol/L: 14.9559 
 
 Surface and Volume Properties
  Accessible surface: 525.313  Positive charged surface: 184.326  Negative charged surface: 340.986  Volume: 278.5
  Hydrophobic surface: 233.153  Hydrophilic surface: 292.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00750897
CHEMBRIDGE-ZINC03002808