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


ENAMINE-ZINC03411034

 MMsINC code: MMs01425746
Type: Neutral
Formula: C15H19N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)N)C)N(CC)C2=O
InChI:   InChI=1/C15H19N3O2S2/c1-3-18-14(20)11-9-6-4-5-7-10(9)22-13(11)17-15(18)21-8(2)12(16)19/h8H,3-7H2,1-2H3,(H2,16,19)/t8-/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)=31.8575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.468 g/mol  logS: -5.1201  SlogP: 2.69704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503955  Sterimol/B1: 2.23033  Sterimol/B2: 2.47069  Sterimol/B3: 4.33117
  Sterimol/B4: 8.19204  Sterimol/L: 15.8264 
 
 Surface and Volume Properties
  Accessible surface: 548.711  Positive charged surface: 362.438  Negative charged surface: 186.273  Volume: 302
  Hydrophobic surface: 361  Hydrophilic surface: 187.711
 
 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.