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


OTAVA-ZINC05551961

 MMsINC code: MMs02600757
Type: Ionized
Formula: C16H15N2O5S2-
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(C(CCCC)C(=O)[O-])C1=S
InChI:   InChI=1/C16H16N2O5S2/c1-2-3-4-12(15(20)21)17-14(19)13(25-16(17)24)9-10-5-7-11(8-6-10)18(22)23/h5-9,12H,2-4H2,1H3,(H,20,21)/p-1/b13-9-/t12-/m0/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)=57.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -6.84389  SlogP: 2.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608812  Sterimol/B1: 2.12705  Sterimol/B2: 3.69508  Sterimol/B3: 5.35795
  Sterimol/B4: 8.84733  Sterimol/L: 16.7218 
 
 Surface and Volume Properties
  Accessible surface: 604.759  Positive charged surface: 265.842  Negative charged surface: 338.916  Volume: 326
  Hydrophobic surface: 310.48  Hydrophilic surface: 294.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02600756
OTAVA-ZINC05551961