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


NCID-ZINC05641157

 MMsINC code: MMs02482131
Type: Neutral
Formula: C10H12N2O2S2
SMILES:   S(Cc1ccc(nc1)C(O)=O)C(=S)N(C)C
InChI:   InChI=1/C10H12N2O2S2/c1-12(2)10(15)16-6-7-3-4-8(9(13)14)11-5-7/h3-5H,6H2,1-2H3,(H,13,14)

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)=60.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.35 g/mol  logS: -2.80894  SlogP: 2.1259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656933  Sterimol/B1: 3.54458  Sterimol/B2: 3.71498  Sterimol/B3: 4.05295
  Sterimol/B4: 4.1049  Sterimol/L: 15.6053 
 
 Surface and Volume Properties
  Accessible surface: 467.615  Positive charged surface: 305.01  Negative charged surface: 162.606  Volume: 227.5
  Hydrophobic surface: 265.365  Hydrophilic surface: 202.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02482132
NCID-ZINC05641157