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


PUBCHEM-ZINC01456651

 MMsINC code: MMs02807726
Type: Neutral
Formula: C6H10N2O2S
SMILES:   S=C1NC(CC(N1)C)C(O)=O
InChI:   InChI=1/C6H10N2O2S/c1-3-2-4(5(9)10)8-6(11)7-3/h3-4H,2H2,1H3,(H,9,10)(H2,7,8,11)/t3-,4+/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)=-2.39482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: -1.49463  SlogP: -0.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190939  Sterimol/B1: 2.32908  Sterimol/B2: 2.52993  Sterimol/B3: 3.96031
  Sterimol/B4: 7.03756  Sterimol/L: 9.6234 
 
 Surface and Volume Properties
  Accessible surface: 344.83  Positive charged surface: 192.876  Negative charged surface: 151.954  Volume: 151.875
  Hydrophobic surface: 111.528  Hydrophilic surface: 233.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02807727
PUBCHEM-ZINC01456651