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


IBS-ZINC01816331

 MMsINC code: MMs01776782
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C17H20N2O2S/c1-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+

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)=76.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.08574  SlogP: 3.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067669  Sterimol/B1: 2.56613  Sterimol/B2: 3.19133  Sterimol/B3: 4.70997
  Sterimol/B4: 7.23572  Sterimol/L: 15.368 
 
 Surface and Volume Properties
  Accessible surface: 552.18  Positive charged surface: 393.302  Negative charged surface: 158.878  Volume: 304.625
  Hydrophobic surface: 455.603  Hydrophilic surface: 96.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.