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


PUBCHEM-ZINC02004485

 MMsINC code: MMs02845230
Type: Neutral
Formula: C8H17N3O2S
SMILES:   S(CCC(N)C(O)=O)CC\N=C(\N)/C
InChI:   InChI=1/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m1/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)=39.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.309 g/mol  logS: -0.85208  SlogP: -0.1013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403247  Sterimol/B1: 2.42414  Sterimol/B2: 3.0446  Sterimol/B3: 4.0812
  Sterimol/B4: 4.25877  Sterimol/L: 15.7892 
 
 Surface and Volume Properties
  Accessible surface: 466.757  Positive charged surface: 325.039  Negative charged surface: 141.717  Volume: 209.5
  Hydrophobic surface: 221.05  Hydrophilic surface: 245.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.