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


CHEMBRIDGE-ZINC05027773

 MMsINC code: MMs00828776
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S=C1NC(C(C(=O)Nc2cc(C)c(cc2)C)=C(N1)C)c1cc([N+](=O)[O-])c(O)
cc1
InChI:   InChI=1/C20H20N4O4S/c1-10-4-6-14(8-11(10)2)22-19(26)17-12(3)21-20(29)23-18(17)13-5-7-16(25)15(9-13)24(27)28/h4-9,18,25H,1-3H3,(H,22,26)(H2,21,23,29)/t18-/m0/s1

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)=93.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -6.69858  SlogP: 3.44424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137222  Sterimol/B1: 4.04666  Sterimol/B2: 4.37925  Sterimol/B3: 4.50777
  Sterimol/B4: 7.83775  Sterimol/L: 16.6252 
 
 Surface and Volume Properties
  Accessible surface: 634.139  Positive charged surface: 310.956  Negative charged surface: 323.183  Volume: 369.125
  Hydrophobic surface: 377.454  Hydrophilic surface: 256.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.