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


NCID-ZINC01714925

 MMsINC code: MMs02340959
Type: Neutral
Formula: C10H13NO4S2
SMILES:   S(SCC(N)C(O)=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO4S2/c1-7-2-4-8(5-3-7)17(14,15)16-6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/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)=50.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.349 g/mol  logS: -2.79049  SlogP: 0.82882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633679  Sterimol/B1: 3.1002  Sterimol/B2: 3.55269  Sterimol/B3: 3.93092
  Sterimol/B4: 6.1036  Sterimol/L: 13.2211 
 
 Surface and Volume Properties
  Accessible surface: 458.093  Positive charged surface: 229.889  Negative charged surface: 228.205  Volume: 230.5
  Hydrophobic surface: 231.79  Hydrophilic surface: 226.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.