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


SIAL-ZINC04556946

 MMsINC code: MMs03922846
Type: Neutral
Formula: C5H12N2OS
SMILES:   S(CCC(N)C(=O)N)C
InChI:   InChI=1/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/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)=21.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.23 g/mol  logS: -0.75411  SlogP: -0.4479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764234  Sterimol/B1: 2.8873  Sterimol/B2: 2.96567  Sterimol/B3: 3.04479
  Sterimol/B4: 4.08154  Sterimol/L: 11.6669 
 
 Surface and Volume Properties
  Accessible surface: 349.009  Positive charged surface: 231.371  Negative charged surface: 117.637  Volume: 144.125
  Hydrophobic surface: 155.725  Hydrophilic surface: 193.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03922847
SIAL-ZINC04556946