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


ENAMINE-ZINC02623956

 MMsINC code: MMs01257314
Type: Neutral
Formula: C20H17N3O3S
SMILES:   s1c2c(nc1COC(=O)C1=NN(CCC)C(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C20H17N3O3S/c1-2-11-23-19(24)14-8-4-3-7-13(14)18(22-23)20(25)26-12-17-21-15-9-5-6-10-16(15)27-17/h3-10H,2,11-12H2,1H3

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)=102.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.30744  SlogP: 3.876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447941  Sterimol/B1: 2.00631  Sterimol/B2: 3.63026  Sterimol/B3: 4.16965
  Sterimol/B4: 10.3987  Sterimol/L: 17.9871 
 
 Surface and Volume Properties
  Accessible surface: 651.451  Positive charged surface: 379.048  Negative charged surface: 272.402  Volume: 344.625
  Hydrophobic surface: 523.181  Hydrophilic surface: 128.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.