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


IBS-ZINC00528533

 MMsINC code: MMs01747049
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S=C1NC(=O)C(C(C(OC)=O)C)=C(N1)C
InChI:   InChI=1/C9H12N2O3S/c1-4(8(13)14-3)6-5(2)10-9(15)11-7(6)12/h4H,1-3H3,(H2,10,11,12,15)/t4-/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)=8.82037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -2.45562  SlogP: 0.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21869  Sterimol/B1: 1.969  Sterimol/B2: 3.30782  Sterimol/B3: 4.49191
  Sterimol/B4: 6.42372  Sterimol/L: 13.4281 
 
 Surface and Volume Properties
  Accessible surface: 421.215  Positive charged surface: 251.602  Negative charged surface: 169.613  Volume: 200
  Hydrophobic surface: 217.378  Hydrophilic surface: 203.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.