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


OTAVA-ZINC05374733

 MMsINC code: MMs02594741
Type: Ionized
Formula: C17H14N2O6S2-2
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)NC(CCC(=O)[O-])C(=O)[O-])\C(=O)N(C)C1
=S
InChI:   InChI=1/C17H16N2O6S2/c1-19-15(23)12(27-17(19)26)8-9-2-4-10(5-3-9)14(22)18-11(16(24)25)6-7-13(20)21/h2-5,8,11H,6-7H2,1H3,(H,18,22)(H,20,21)(H,24,25)/p-2/b12-8+/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=65.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.439 g/mol  logS: -4.98035  SlogP: -1.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080583  Sterimol/B1: 3.06244  Sterimol/B2: 3.64147  Sterimol/B3: 4.94333
  Sterimol/B4: 6.80937  Sterimol/L: 18.2976 
 
 Surface and Volume Properties
  Accessible surface: 643.006  Positive charged surface: 296.989  Negative charged surface: 346.016  Volume: 341.125
  Hydrophobic surface: 286.547  Hydrophilic surface: 356.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02594740
OTAVA-ZINC05374733