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


CHEMDIV-ZINC06724828

 MMsINC code: MMs01001942
Type: Ionized
Formula: C19H18NO3S-
SMILES:   s1cccc1C1N(C2CCCC2)C(=O)c2c(cccc2)C1C(=O)[O-]
InChI:   InChI=1/C19H19NO3S/c21-18-14-9-4-3-8-13(14)16(19(22)23)17(15-10-5-11-24-15)20(18)12-6-1-2-7-12/h3-5,8-12,16-17H,1-2,6-7H2,(H,22,23)/p-1/t16-,17+/m0/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)=54.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.27023  SlogP: 2.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242855  Sterimol/B1: 3.75321  Sterimol/B2: 3.90026  Sterimol/B3: 5.37726
  Sterimol/B4: 7.30507  Sterimol/L: 13.6869 
 
 Surface and Volume Properties
  Accessible surface: 536.063  Positive charged surface: 291.787  Negative charged surface: 244.276  Volume: 316.75
  Hydrophobic surface: 443.935  Hydrophilic surface: 92.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01001941
CHEMDIV-ZINC06724828