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


CHEMBRIDGE-ZINC02736850

 MMsINC code: MMs00714379
Type: Neutral
Formula: C18H20N4O5S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(=O)N)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20N4O5S/c1-4-21(5-2)18(25)14-10(3)13(15(19)23)17(28-14)20-16(24)11-6-8-12(9-7-11)22(26)27/h6-9H,4-5H2,1-3H3,(H2,19,23)(H,20,24)

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)=152.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -5.37018  SlogP: 2.79792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351123  Sterimol/B1: 2.15442  Sterimol/B2: 2.89213  Sterimol/B3: 4.77283
  Sterimol/B4: 7.87527  Sterimol/L: 18.8927 
 
 Surface and Volume Properties
  Accessible surface: 641.628  Positive charged surface: 354.087  Negative charged surface: 287.541  Volume: 351.625
  Hydrophobic surface: 375.722  Hydrophilic surface: 265.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.