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


ENAMINE-ZINC03887535

 MMsINC code: MMs01528672
Type: Neutral
Formula: C16H20N2OS
SMILES:   SC1=Nc2c(cccc2)C(=O)N1C1CCCC(C)C1C
InChI:   InChI=1/C16H20N2OS/c1-10-6-5-9-14(11(10)2)18-15(19)12-7-3-4-8-13(12)17-16(18)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,20)/t10-,11-,14+/m1/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)=77.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -5.31801  SlogP: 3.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146681  Sterimol/B1: 2.35498  Sterimol/B2: 3.81959  Sterimol/B3: 5.83284
  Sterimol/B4: 6.04961  Sterimol/L: 14.3345 
 
 Surface and Volume Properties
  Accessible surface: 490.283  Positive charged surface: 303.559  Negative charged surface: 186.724  Volume: 277.25
  Hydrophobic surface: 385.277  Hydrophilic surface: 105.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.