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


ENAMINE-ZINC03315915

 MMsINC code: MMs01366864
Type: Neutral
Formula: C17H18N4O5S
SMILES:   S(CC(=O)N1CCNC(=O)C1CC(OC)=O)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C17H18N4O5S/c1-25-14(23)9-12-15(24)18-7-8-21(12)13(22)10-27-17-20-19-16(26-17)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,24)/t12-/m1/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)=107.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -5.65313  SlogP: 0.7188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436672  Sterimol/B1: 2.23735  Sterimol/B2: 2.57161  Sterimol/B3: 4.90906
  Sterimol/B4: 8.42099  Sterimol/L: 19.1606 
 
 Surface and Volume Properties
  Accessible surface: 629.192  Positive charged surface: 404.297  Negative charged surface: 224.895  Volume: 336.625
  Hydrophobic surface: 432.549  Hydrophilic surface: 196.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.