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


CHEMBRIDGE-ZINC04616780

 MMsINC code: MMs00773484
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CC(CCC1)C
InChI:   InChI=1/C16H18N2O2S/c1-11-3-2-8-18(10-11)16-17-15(20)14(21-16)9-12-4-6-13(19)7-5-12/h4-7,9,11,19H,2-3,8,10H2,1H3/b14-9+/t11-/m0/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)=54.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.67341  SlogP: 3.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366834  Sterimol/B1: 2.31352  Sterimol/B2: 2.46518  Sterimol/B3: 3.89264
  Sterimol/B4: 6.33302  Sterimol/L: 16.6227 
 
 Surface and Volume Properties
  Accessible surface: 542.37  Positive charged surface: 351.1  Negative charged surface: 191.271  Volume: 285.75
  Hydrophobic surface: 370.521  Hydrophilic surface: 171.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.