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


ENAMINE-ZINC02625003

 MMsINC code: MMs01258077
Type: Neutral
Formula: C18H14N8O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3nnnn3C)c
c2)cc1
InChI:   InChI=1/C18H14N8O5S3/c1-25-18(21-23-24-25)33-15-7-2-11(10-14(15)26(28)29)16(27)20-12-3-5-13(6-4-12)34(30,31)22-17-19-8-9-32-17/h2-10H,1H3,(H,19,22)(H,20,27)

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)=107.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.559 g/mol  logS: -6.5699  SlogP: 3.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417341  Sterimol/B1: 3.95666  Sterimol/B2: 4.00717  Sterimol/B3: 4.20641
  Sterimol/B4: 6.42584  Sterimol/L: 20.9954 
 
 Surface and Volume Properties
  Accessible surface: 724.248  Positive charged surface: 333.196  Negative charged surface: 357.283  Volume: 400.25
  Hydrophobic surface: 466.429  Hydrophilic surface: 257.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.