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


PUBCHEM-ZINC06707163

 MMsINC code: MMs03843958
Type: Neutral
Formula: C9H12N2O4S2
SMILES:   SC1C(S)C(OC1CO)N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H12N2O4S2/c12-3-4-6(16)7(17)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12,16-17H,3H2,(H,10,13,14)/t4-,6+,7+,8+/m0/s1

Download   format file 
Drug Similarity  |  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)=46.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.337 g/mol  logS: -2.25365  SlogP: -0.6341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802939  Sterimol/B1: 2.7636  Sterimol/B2: 2.89811  Sterimol/B3: 3.59035
  Sterimol/B4: 7.11643  Sterimol/L: 12.1946 
 
 Surface and Volume Properties
  Accessible surface: 428.05  Positive charged surface: 238.635  Negative charged surface: 189.416  Volume: 218.75
  Hydrophobic surface: 179.187  Hydrophilic surface: 248.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.