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


NCID-ZINC01601104

 MMsINC code: MMs02254133
Type: Neutral
Formula: C16H11NO5S3
SMILES:   S1\C(=C\c2cc(S(O)(=O)=O)c(O)cc2)\C(=O)N(c2ccccc2)C1=S
InChI:   InChI=1/C16H11NO5S3/c18-12-7-6-10(9-14(12)25(20,21)22)8-13-15(19)17(16(23)24-13)11-4-2-1-3-5-11/h1-9,18H,(H,20,21,22)/b13-8-

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)=93.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -5.74993  SlogP: 2.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484324  Sterimol/B1: 3.58929  Sterimol/B2: 3.88934  Sterimol/B3: 4.88153
  Sterimol/B4: 4.92209  Sterimol/L: 17.0414 
 
 Surface and Volume Properties
  Accessible surface: 579.483  Positive charged surface: 248.744  Negative charged surface: 330.738  Volume: 311.25
  Hydrophobic surface: 307.221  Hydrophilic surface: 272.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02254134
NCID-ZINC01601104