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


NANOSIN-ZINC04696571

 MMsINC code: MMs02209448
Type: Ionized
Formula: C16H15N2O4S-
SMILES:   S(=O)(=O)(\N=C(\NC(C(=O)[O-])C)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16N2O4S/c1-12(16(19)20)17-15(13-8-4-2-5-9-13)18-23(21,22)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)(H,19,20)/p-1/t12-/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)=69.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -4.25623  SlogP: 0.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119367  Sterimol/B1: 2.15738  Sterimol/B2: 4.14029  Sterimol/B3: 5.30855
  Sterimol/B4: 7.39339  Sterimol/L: 14.1601 
 
 Surface and Volume Properties
  Accessible surface: 560.459  Positive charged surface: 262.168  Negative charged surface: 298.291  Volume: 298.375
  Hydrophobic surface: 401.12  Hydrophilic surface: 159.339
 
 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:


MMs02209447
NANOSIN-ZINC04696571