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


PUBCHEM-ZINC02857809

 MMsINC code: MMs02942161
Type: Ionized
Formula: C23H19N2O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)-c1cccc
c1
InChI:   InChI=1/C23H20N2O4S/c26-23(27)22(14-18-15-24-21-9-5-4-8-20(18)21)25-30(28,29)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-13,15,22,24-25H,14H2,(H,26,27)/p-1/t22-/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)=61.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -6.0248  SlogP: 2.47437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164598  Sterimol/B1: 4.08625  Sterimol/B2: 4.67947  Sterimol/B3: 5.48506
  Sterimol/B4: 5.77867  Sterimol/L: 16.0384 
 
 Surface and Volume Properties
  Accessible surface: 590.596  Positive charged surface: 297.931  Negative charged surface: 285.768  Volume: 382.625
  Hydrophobic surface: 409.283  Hydrophilic surface: 181.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02942160
PUBCHEM-ZINC02857809