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


PUBCHEM-ZINC06506474

 MMsINC code: MMs03775432
Type: Ionized
Formula: C20H16N3O4S-
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2C)C(=O)[O-])=C(O)N1c1ccc(cc1)C
InChI:   InChI=1/C20H17N3O4S/c1-11-3-6-14(7-4-11)23-18(25)15(17(24)22-20(23)28)10-21-16-8-5-13(19(26)27)9-12(16)2/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/p-1/b21-10+

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)=72.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -6.39112  SlogP: 2.06014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535426  Sterimol/B1: 3.04802  Sterimol/B2: 3.2276  Sterimol/B3: 4.06946
  Sterimol/B4: 7.95948  Sterimol/L: 19.0208 
 
 Surface and Volume Properties
  Accessible surface: 643.64  Positive charged surface: 326.937  Negative charged surface: 316.703  Volume: 356.125
  Hydrophobic surface: 386.989  Hydrophilic surface: 256.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03775431
PUBCHEM-ZINC06506474