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


CHEMBRIDGE-ZINC04591618

 MMsINC code: MMs00772279
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(OCc1ccc([N+](=O)[O-])cc1)=O)C
InChI:   InChI=1/C20H28N2O5S/c1-14-3-7-16(8-4-14)19(23)21-18(11-12-28-2)20(24)27-13-15-5-9-17(10-6-15)22(25)26/h5-6,9-10,14,16,18H,3-4,7-8,11-13H2,1-2H3,(H,21,23)/t14-,16+,18-/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)=87.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -6.2928  SlogP: 3.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862613  Sterimol/B1: 2.22477  Sterimol/B2: 2.53386  Sterimol/B3: 5.59263
  Sterimol/B4: 10.7014  Sterimol/L: 18.3399 
 
 Surface and Volume Properties
  Accessible surface: 706.611  Positive charged surface: 416.65  Negative charged surface: 289.961  Volume: 384.375
  Hydrophobic surface: 515.555  Hydrophilic surface: 191.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.