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


IFLAB-ZINC04392224

 MMsINC code: MMs02051256
Type: Neutral
Formula: C9H12N2O3S2
SMILES:   s1ccnc1NC(=O)CC1CCS(=O)(=O)C1
InChI:   InChI=1/C9H12N2O3S2/c12-8(11-9-10-2-3-15-9)5-7-1-4-16(13,14)6-7/h2-3,7H,1,4-6H2,(H,10,11,12)/t7-/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)=29.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.338 g/mol  logS: -1.47837  SlogP: 0.9064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503273  Sterimol/B1: 2.56572  Sterimol/B2: 3.22127  Sterimol/B3: 3.74307
  Sterimol/B4: 4.74499  Sterimol/L: 14.5248 
 
 Surface and Volume Properties
  Accessible surface: 446.606  Positive charged surface: 250.817  Negative charged surface: 195.789  Volume: 214
  Hydrophobic surface: 309.585  Hydrophilic surface: 137.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.