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


PEAKDALE-ZINC01496011

 MMsINC code: MMs02609735
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   S1CCC(NC(=O)c2[nH]c3c(c2)cc(S(=O)(=O)C)cc3)C1=O
InChI:   InChI=1/C14H14N2O4S2/c1-22(19,20)9-2-3-10-8(6-9)7-12(15-10)13(17)16-11-4-5-21-14(11)18/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)/t11-/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)=43.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -3.84432  SlogP: 1.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359113  Sterimol/B1: 2.74974  Sterimol/B2: 3.26302  Sterimol/B3: 4.35878
  Sterimol/B4: 4.87577  Sterimol/L: 17.4704 
 
 Surface and Volume Properties
  Accessible surface: 544.836  Positive charged surface: 268.904  Negative charged surface: 271.301  Volume: 282
  Hydrophobic surface: 324.86  Hydrophilic surface: 219.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.