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


NCID-ZINC01643404

 MMsINC code: MMs02284872
Type: Neutral
Formula: C7H18NO3PS
SMILES:   S(CCCC)CCC(P(O)(O)=O)N
InChI:   InChI=1/C7H18NO3PS/c1-2-3-5-13-6-4-7(8)12(9,10)11/h7H,2-6,8H2,1H3,(H2,9,10,11)/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)=-4.82089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.265 g/mol  logS: -0.73096  SlogP: 0.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427512  Sterimol/B1: 3.11849  Sterimol/B2: 3.56092  Sterimol/B3: 3.71058
  Sterimol/B4: 4.18228  Sterimol/L: 14.7688 
 
 Surface and Volume Properties
  Accessible surface: 454.878  Positive charged surface: 310.094  Negative charged surface: 144.784  Volume: 209.25
  Hydrophobic surface: 226.473  Hydrophilic surface: 228.405
 
 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.