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


NCID-ZINC01573847

 MMsINC code: MMs02233185
Type: Neutral
Formula: C6H17N2O3PS
SMILES:   S(P(O)(O)=O)CCNCCCNC
InChI:   InChI=1/C6H17N2O3PS/c1-7-3-2-4-8-5-6-13-12(9,10)11/h7-8H,2-6H2,1H3,(H2,9,10,11)

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)=-62.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.253 g/mol  logS: 0.23953  SlogP: -1.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512815  Sterimol/B1: 3.00074  Sterimol/B2: 3.28905  Sterimol/B3: 3.32848
  Sterimol/B4: 4.61436  Sterimol/L: 15.9228 
 
 Surface and Volume Properties
  Accessible surface: 464.218  Positive charged surface: 336.887  Negative charged surface: 127.332  Volume: 205.5
  Hydrophobic surface: 246.115  Hydrophilic surface: 218.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02233186
NCID-ZINC01573847