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


ENAMINE-ZINC06650750

 MMsINC code: MMs01691581
Type: Neutral
Formula: C12H18N4O3S
SMILES:   S=C1N(CC)C(=O)C(=CNCC(=O)NC)C(=O)N1CC
InChI:   InChI=1/C12H18N4O3S/c1-4-15-10(18)8(6-14-7-9(17)13-3)11(19)16(5-2)12(15)20/h6,14H,4-5,7H2,1-3H3,(H,13,17)

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)=51.7415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.367 g/mol  logS: -2.44518  SlogP: -0.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338817  Sterimol/B1: 2.21274  Sterimol/B2: 2.2803  Sterimol/B3: 3.51383
  Sterimol/B4: 8.14226  Sterimol/L: 16.1863 
 
 Surface and Volume Properties
  Accessible surface: 529.887  Positive charged surface: 371.65  Negative charged surface: 158.237  Volume: 272.125
  Hydrophobic surface: 323.434  Hydrophilic surface: 206.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.