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


KEYORGANICS-ZINC01395034

 MMsINC code: MMs02102475
Type: Ionized
Formula: C16H17N2O4S-
SMILES:   S1\C(=C/c2occc2)\C(=O)N=C1NC(C(=O)[O-])C1CCCCC1
InChI:   InChI=1/C16H18N2O4S/c19-14-12(9-11-7-4-8-22-11)23-16(18-14)17-13(15(20)21)10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2,(H,20,21)(H,17,18,19)/p-1/b12-9-/t13-/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)=27.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -5.36766  SlogP: 1.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730434  Sterimol/B1: 3.03076  Sterimol/B2: 4.27049  Sterimol/B3: 5.32075
  Sterimol/B4: 5.45997  Sterimol/L: 17.3316 
 
 Surface and Volume Properties
  Accessible surface: 562.69  Positive charged surface: 310.11  Negative charged surface: 252.58  Volume: 297.375
  Hydrophobic surface: 379.366  Hydrophilic surface: 183.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02102474
KEYORGANICS-ZINC01395034