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


CHEMBRIDGE-ZINC01209455

 MMsINC code: MMs00688265
Type: Neutral
Formula: C17H12N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(c2cc(OC)ccc2)C1=S
InChI:   InChI=1/C17H12N2O4S2/c1-23-14-7-3-5-12(10-14)18-16(20)15(25-17(18)24)9-11-4-2-6-13(8-11)19(21)22/h2-10H,1H3/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)=121.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -6.90242  SlogP: 4.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649077  Sterimol/B1: 2.49119  Sterimol/B2: 4.21081  Sterimol/B3: 5.29092
  Sterimol/B4: 5.91374  Sterimol/L: 17.2623 
 
 Surface and Volume Properties
  Accessible surface: 583.751  Positive charged surface: 267.484  Negative charged surface: 316.267  Volume: 314.625
  Hydrophobic surface: 372.851  Hydrophilic surface: 210.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.