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


CHEMBRIDGE-ZINC02758120

 MMsINC code: MMs00715609
Type: Neutral
Formula: C20H21N3O7S
SMILES:   s1c(C(=O)N2CCOCC2)c(C)c(C(OCC)=O)c1NC(=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C20H21N3O7S/c1-3-30-20(26)15-12(2)16(19(25)22-8-10-29-11-9-22)31-18(15)21-17(24)13-4-6-14(7-5-13)23(27)28/h4-7H,3,8-11H2,1-2H3,(H,21,24)

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)=141.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.468 g/mol  logS: -5.46406  SlogP: 2.86612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399082  Sterimol/B1: 2.2881  Sterimol/B2: 2.55134  Sterimol/B3: 4.35169
  Sterimol/B4: 11.2298  Sterimol/L: 19.0186 
 
 Surface and Volume Properties
  Accessible surface: 708.252  Positive charged surface: 414.623  Negative charged surface: 293.63  Volume: 384.875
  Hydrophobic surface: 502.591  Hydrophilic surface: 205.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.