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


ACROSORGANICS-ZINC05167327

 MMsINC code: MMs00018689
Type: Neutral
Formula: C8H12N2O3S
SMILES:   S(CC(NC(=O)C)C(O)=O)CCC#N
InChI:   InChI=1/C8H12N2O3S/c1-6(11)10-7(8(12)13)5-14-4-2-3-9/h7H,2,4-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

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)=24.0643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.261 g/mol  logS: -1.01748  SlogP: 0.222584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587929  Sterimol/B1: 2.11888  Sterimol/B2: 2.49446  Sterimol/B3: 3.33704
  Sterimol/B4: 7.61497  Sterimol/L: 13.7505 
 
 Surface and Volume Properties
  Accessible surface: 440.279  Positive charged surface: 269.658  Negative charged surface: 170.621  Volume: 198.125
  Hydrophobic surface: 203.305  Hydrophilic surface: 236.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00018690
ACROSORGANICS-ZINC05167327