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


OTAVA-ZINC05552186

 MMsINC code: MMs02600863
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S\1\C(=C\c2ccc(O)cc2)\C(=O)N(CCCC)/C/1=N/CCCC
InChI:   InChI=1/C18H24N2O2S/c1-3-5-11-19-18-20(12-6-4-2)17(22)16(23-18)13-14-7-9-15(21)10-8-14/h7-10,13,21H,3-6,11-12H2,1-2H3/b16-13-,19-18-

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)=52.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -4.80589  SlogP: 4.2647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755619  Sterimol/B1: 2.52385  Sterimol/B2: 2.91658  Sterimol/B3: 4.60398
  Sterimol/B4: 10.5154  Sterimol/L: 16.4778 
 
 Surface and Volume Properties
  Accessible surface: 640.539  Positive charged surface: 434.407  Negative charged surface: 206.132  Volume: 333.375
  Hydrophobic surface: 482.291  Hydrophilic surface: 158.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.