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


ENAMINE-ZINC03311844

 MMsINC code: MMs01364454
Type: Neutral
Formula: C15H19N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CCC(=O)N(C)C
InChI:   InChI=1/C15H19N3O2S/c1-18(2)12(19)8-7-11-16-14(20)13-9-5-3-4-6-10(9)21-15(13)17-11/h3-8H2,1-2H3,(H,16,17,20)

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)=26.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -3.07569  SlogP: 2.26864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178203  Sterimol/B1: 2.94526  Sterimol/B2: 2.96031  Sterimol/B3: 4.10521
  Sterimol/B4: 4.88477  Sterimol/L: 17.0887 
 
 Surface and Volume Properties
  Accessible surface: 536.091  Positive charged surface: 409.157  Negative charged surface: 126.934  Volume: 286.125
  Hydrophobic surface: 435.473  Hydrophilic surface: 100.618
 
 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.