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


CHEMBLOCK-ZINC04196124

 MMsINC code: MMs00546526
Type: Ionized
Formula: C15H16NO4S-
SMILES:   s1c(ccc1C(=O)N1CCCC1C(=O)[O-])C#CC(O)(C)C
InChI:   InChI=1/C15H17NO4S/c1-15(2,20)8-7-10-5-6-12(21-10)13(17)16-9-3-4-11(16)14(18)19/h5-6,11,20H,3-4,9H2,1-2H3,(H,18,19)/p-1/t11-/m0/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)=49.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -3.54696  SlogP: 0.225008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801835  Sterimol/B1: 3.32941  Sterimol/B2: 3.85053  Sterimol/B3: 4.86413
  Sterimol/B4: 4.94995  Sterimol/L: 15.767 
 
 Surface and Volume Properties
  Accessible surface: 557.307  Positive charged surface: 313.831  Negative charged surface: 243.476  Volume: 281.875
  Hydrophobic surface: 367.771  Hydrophilic surface: 189.536
 
 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:


MMs00546525
CHEMBLOCK-ZINC04196124