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


OTAVA-ZINC05372087

 MMsINC code: MMs02593160
Type: Neutral
Formula: C18H21NO5S2
SMILES:   S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C18H21NO5S2/c1-4-24-14-8-11(5-6-13(14)20)9-15-16(21)19(18(25)26-15)12(17(22)23)7-10(2)3/h5-6,8-10,12,20H,4,7H2,1-3H3,(H,22,23)/b15-9-/t12-/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)=116.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.5 g/mol  logS: -5.80885  SlogP: 3.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629066  Sterimol/B1: 2.69472  Sterimol/B2: 3.32797  Sterimol/B3: 4.55778
  Sterimol/B4: 7.09507  Sterimol/L: 16.8676 
 
 Surface and Volume Properties
  Accessible surface: 635.686  Positive charged surface: 360.995  Negative charged surface: 274.691  Volume: 350.125
  Hydrophobic surface: 337.2  Hydrophilic surface: 298.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02593161
OTAVA-ZINC05372087