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


IBS-ZINC00540025

 MMsINC code: MMs01750588
Type: Neutral
Formula: C10H12N2O2S
SMILES:   S=C1NC(O)C(O)N1c1ccc(cc1)C
InChI:   InChI=1/C10H12N2O2S/c1-6-2-4-7(5-3-6)12-9(14)8(13)11-10(12)15/h2-5,8-9,13-14H,1H3,(H,11,15)/t8-,9-/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)=56.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.284 g/mol  logS: -2.75492  SlogP: 0.32632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102122  Sterimol/B1: 3.15019  Sterimol/B2: 3.72285  Sterimol/B3: 3.94709
  Sterimol/B4: 4.97042  Sterimol/L: 12.8953 
 
 Surface and Volume Properties
  Accessible surface: 429.315  Positive charged surface: 247.461  Negative charged surface: 181.854  Volume: 205.875
  Hydrophobic surface: 234.217  Hydrophilic surface: 195.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.