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


OTAVA-ZINC05551942

 MMsINC code: MMs02600745
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(C(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C16H16N2O5S2/c1-2-3-7-12(15(20)21)17-14(19)13(25-16(17)24)9-10-5-4-6-11(8-10)18(22)23/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21)/b13-9-/t12-/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)=106.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -6.58344  SlogP: 3.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124706  Sterimol/B1: 2.32952  Sterimol/B2: 3.12098  Sterimol/B3: 5.93945
  Sterimol/B4: 8.63516  Sterimol/L: 14.7968 
 
 Surface and Volume Properties
  Accessible surface: 587.933  Positive charged surface: 271.609  Negative charged surface: 316.325  Volume: 322.25
  Hydrophobic surface: 304.19  Hydrophilic surface: 283.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02600746
OTAVA-ZINC05551942