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


SIAL-ZINC00057283

 MMsINC code: MMs03911764
Type: Ionized
Formula: C17H19N2O4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H20N2O4S/c1-18(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)19-11-5-9-15(19)17(20)21/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,21)/p-1/t15-/m1/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)=88.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -3.9124  SlogP: 0.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151921  Sterimol/B1: 4.23034  Sterimol/B2: 4.29013  Sterimol/B3: 4.9923
  Sterimol/B4: 5.16785  Sterimol/L: 14.4675 
 
 Surface and Volume Properties
  Accessible surface: 532.884  Positive charged surface: 341.91  Negative charged surface: 186.102  Volume: 315.25
  Hydrophobic surface: 420.156  Hydrophilic surface: 112.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03911763
SIAL-ZINC00057283