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


OTAVA-ZINC05552009

 MMsINC code: MMs02600783
Type: Neutral
Formula: C20H19NO3S2
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C20H19NO3S2/c1-2-3-11-16(19(23)24)21-18(22)17(26-20(21)25)12-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12,16H,2-3,11H2,1H3,(H,23,24)/b17-12-/t16-/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)=114.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -7.67109  SlogP: 4.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836915  Sterimol/B1: 2.03177  Sterimol/B2: 3.10702  Sterimol/B3: 4.94486
  Sterimol/B4: 8.55402  Sterimol/L: 16.0053 
 
 Surface and Volume Properties
  Accessible surface: 623.609  Positive charged surface: 313.091  Negative charged surface: 299.661  Volume: 350.75
  Hydrophobic surface: 409.67  Hydrophilic surface: 213.939
 
 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


MMs02600784
OTAVA-ZINC05552009