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


ENAMINE-ZINC03358681

 MMsINC code: MMs01394497
Type: Neutral
Formula: C10H11N3O4S2
SMILES:   s1cccc1S(=O)(=O)NC(Cc1nc[nH]c1)C(O)=O
InChI:   InChI=1/C10H11N3O4S2/c14-10(15)8(4-7-5-11-6-12-7)13-19(16,17)9-2-1-3-18-9/h1-3,5-6,8,13H,4H2,(H,11,12)(H,14,15)/t8-/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)=24.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.347 g/mol  logS: -1.77022  SlogP: 0.44537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115026  Sterimol/B1: 3.08625  Sterimol/B2: 3.77601  Sterimol/B3: 4.07701
  Sterimol/B4: 5.60173  Sterimol/L: 13.5636 
 
 Surface and Volume Properties
  Accessible surface: 465.66  Positive charged surface: 261.096  Negative charged surface: 204.564  Volume: 238.875
  Hydrophobic surface: 267.713  Hydrophilic surface: 197.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.