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


NCID-ZINC02024402

 MMsINC code: MMs02377965
Type: Ionized
Formula: C17H16N5O6S-
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H16N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-24H,5-6H2/q-1/t11-,13+,14-,17-/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)=91.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.41 g/mol  logS: -4.89285  SlogP: 1.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500006  Sterimol/B1: 3.61739  Sterimol/B2: 4.91171  Sterimol/B3: 5.34993
  Sterimol/B4: 5.535  Sterimol/L: 19.4172 
 
 Surface and Volume Properties
  Accessible surface: 641.438  Positive charged surface: 352.53  Negative charged surface: 288.908  Volume: 346.125
  Hydrophobic surface: 318.348  Hydrophilic surface: 323.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02377964
NCID-ZINC02024402