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


PUBCHEM-ZINC05499848

 MMsINC code: MMs03287940
Type: Neutral
Formula: C10H18N3O4PS
SMILES:   S(C)c1nc(N)c(cn1)C(P(OCC)(OCC)=O)O
InChI:   InChI=1/C10H18N3O4PS/c1-4-16-18(15,17-5-2)9(14)7-6-12-10(19-3)13-8(7)11/h6,9,14H,4-5H2,1-3H3,(H2,11,12,13)/t9-/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)=36.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.311 g/mol  logS: -2.27003  SlogP: 1.063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769588  Sterimol/B1: 3.21573  Sterimol/B2: 4.01277  Sterimol/B3: 4.6436
  Sterimol/B4: 6.53196  Sterimol/L: 15.2359 
 
 Surface and Volume Properties
  Accessible surface: 539.262  Positive charged surface: 348.948  Negative charged surface: 190.314  Volume: 266.75
  Hydrophobic surface: 283.386  Hydrophilic surface: 255.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.