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


NCID-ZINC04641480

 MMsINC code: MMs02392368
Type: Neutral
Formula: C14H11NO5S
SMILES:   S(=O)(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccccc1
InChI:   InChI=1/C14H11NO5S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-21(20)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)/t21-/m0/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)=79.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.31 g/mol  logS: -4.20258  SlogP: 2.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207067  Sterimol/B1: 2.58323  Sterimol/B2: 3.3812  Sterimol/B3: 3.66585
  Sterimol/B4: 5.32548  Sterimol/L: 16.3747 
 
 Surface and Volume Properties
  Accessible surface: 496.566  Positive charged surface: 242.313  Negative charged surface: 254.253  Volume: 257.625
  Hydrophobic surface: 301.593  Hydrophilic surface: 194.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02392369
NCID-ZINC04641480