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


ENAMINE-ZINC02647407

 MMsINC code: MMs01273091
Type: Ionized
Formula: C20H15N4O4S2-
SMILES:   s1cc(c2c1ncnc2OCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)-c1ccccc1
InChI:   InChI=1/C20H16N4O4S2/c21-30(26,27)15-8-6-14(7-9-15)24-17(25)10-28-19-18-16(13-4-2-1-3-5-13)11-29-20(18)23-12-22-19/h1-9,11-12H,10H2,(H3,21,24,25,26,27)/p-1

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)=65.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.496 g/mol  logS: -7.58812  SlogP: 3.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281827  Sterimol/B1: 2.43074  Sterimol/B2: 3.18686  Sterimol/B3: 3.39516
  Sterimol/B4: 10.2876  Sterimol/L: 19.0049 
 
 Surface and Volume Properties
  Accessible surface: 669.254  Positive charged surface: 333.657  Negative charged surface: 331.311  Volume: 374.25
  Hydrophobic surface: 459.526  Hydrophilic surface: 209.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01273090
ENAMINE-ZINC02647407