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


ACROSORGANICS-ZINC01089842

 MMsINC code: MMs00008662
Type: Neutral
Formula: C3H4N2OS
SMILES:   S=C1NC(=O)CN1
InChI:   InChI=1/C3H4N2OS/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)

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)=-6.29502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.144 g/mol  logS: -1.37544  SlogP: -1.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775528  Sterimol/B1: 2.38072  Sterimol/B2: 2.38238  Sterimol/B3: 2.72423
  Sterimol/B4: 4.08212  Sterimol/L: 8.702 
 
 Surface and Volume Properties
  Accessible surface: 260.288  Positive charged surface: 137.244  Negative charged surface: 123.045  Volume: 94.375
  Hydrophobic surface: 43.1391  Hydrophilic surface: 217.1489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.