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


NIH-ZINC00196466

 MMsINC code: MMs02520364
Type: Ionized
Formula: C10H15NO5PS-
SMILES:   S(=O)(=O)(N(CP(=O)([O-])C(O)c1ccccc1)C)C
InChI:   InChI=1/C10H16NO5PS/c1-11(18(2,15)16)8-17(13,14)10(12)9-6-4-3-5-7-9/h3-7,10,12H,8H2,1-2H3,(H,13,14)/p-1/t10-/m0/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)=45.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.272 g/mol  logS: -0.11879  SlogP: -0.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092319  Sterimol/B1: 2.2348  Sterimol/B2: 4.17914  Sterimol/B3: 4.30069
  Sterimol/B4: 5.2643  Sterimol/L: 14.7395 
 
 Surface and Volume Properties
  Accessible surface: 475.65  Positive charged surface: 241.987  Negative charged surface: 233.663  Volume: 243.375
  Hydrophobic surface: 329.31  Hydrophilic surface: 146.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02520363
NIH-ZINC00196466