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


NCID-ZINC01633322

 MMsINC code: MMs02277605
Type: Neutral
Formula: C7H11N3O4S2
SMILES:   S(=O)(=O)(NNS(=O)(=O)NC)c1ccccc1
InChI:   InChI=1/C7H11N3O4S2/c1-8-16(13,14)10-9-15(11,12)7-5-3-2-4-6-7/h2-6,8-10H,1H3

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)=23.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.314 g/mol  logS: -1.40581  SlogP: -1.0663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170978  Sterimol/B1: 2.42018  Sterimol/B2: 2.62188  Sterimol/B3: 4.79821
  Sterimol/B4: 5.78761  Sterimol/L: 12.3886 
 
 Surface and Volume Properties
  Accessible surface: 437.888  Positive charged surface: 234.098  Negative charged surface: 203.79  Volume: 204.625
  Hydrophobic surface: 255.987  Hydrophilic surface: 181.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.