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


CHEMSTAR-ZINC02847796

 MMsINC code: MMs01082508
Type: Neutral
Formula: C14H15N3O5S2
SMILES:   s1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cnc1NC(=O)C(CC)C
InChI:   InChI=1/C14H15N3O5S2/c1-3-9(2)13(18)16-14-15-8-12(23-14)24(21,22)11-6-4-10(5-7-11)17(19)20/h4-9H,3H2,1-2H3,(H,15,16,18)/t9-/m1/s1

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)=69.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.422 g/mol  logS: -5.0505  SlogP: 2.8687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673643  Sterimol/B1: 3.35513  Sterimol/B2: 3.53865  Sterimol/B3: 4.08939
  Sterimol/B4: 6.37673  Sterimol/L: 17.6215 
 
 Surface and Volume Properties
  Accessible surface: 584.806  Positive charged surface: 280.977  Negative charged surface: 303.829  Volume: 302.375
  Hydrophobic surface: 344.431  Hydrophilic surface: 240.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.