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


CHEMBRIDGE-ZINC01054815

 MMsINC code: MMs00654259
Type: Neutral
Formula: C18H15ClN4O5S
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)C(=O)c1noc(c1)C)cc([N+](=O)[O-])cc
2
InChI:   InChI=1/C18H15ClN4O5S/c1-10-8-13(20-28-10)17(24)21-4-6-22(7-5-21)18(25)16-15(19)12-3-2-11(23(26)27)9-14(12)29-16/h2-3,8-9H,4-7H2,1H3

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)=131.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.86 g/mol  logS: -5.69887  SlogP: 3.35752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043501  Sterimol/B1: 3.66161  Sterimol/B2: 3.70951  Sterimol/B3: 4.29805
  Sterimol/B4: 5.14465  Sterimol/L: 20.811 
 
 Surface and Volume Properties
  Accessible surface: 635.833  Positive charged surface: 288.514  Negative charged surface: 342.225  Volume: 354.125
  Hydrophobic surface: 469.729  Hydrophilic surface: 166.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.