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


NCID-ZINC05837624

 MMsINC code: MMs02504906
Type: Neutral
Formula: C28H31N3O4S
SMILES:   S(CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C28H31N3O4S/c1-20(2)17-26(28(33)29-23-11-7-4-8-12-23)30-27(32)22(18-21-9-5-3-6-10-21)19-36-25-15-13-24(14-16-25)31(34)35/h3-16,20,22,26H,17-19H2,1-2H3,(H,29,33)(H,30,32)/t22-,26+/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)=143.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.639 g/mol  logS: -8.51078  SlogP: 5.71537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708015  Sterimol/B1: 2.81165  Sterimol/B2: 3.63724  Sterimol/B3: 5.78926
  Sterimol/B4: 8.73287  Sterimol/L: 22.4456 
 
 Surface and Volume Properties
  Accessible surface: 809.321  Positive charged surface: 429.427  Negative charged surface: 379.895  Volume: 483.125
  Hydrophobic surface: 628.195  Hydrophilic surface: 181.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.