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


ENAMINE-ZINC03380923

 MMsINC code: MMs01406852
Type: Neutral
Formula: C15H17N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC2CC2)=O)C)c2c1cccc2
InChI:   InChI=1/C15H17N3O5S/c1-9(15(20)23-8-13(19)17-10-6-7-10)16-14-11-4-2-3-5-12(11)24(21,22)18-14/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,17,19)/t9-/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)=60.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.383 g/mol  logS: -3.48756  SlogP: -0.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032133  Sterimol/B1: 2.32148  Sterimol/B2: 3.24311  Sterimol/B3: 5.6972
  Sterimol/B4: 6.20453  Sterimol/L: 19.4564 
 
 Surface and Volume Properties
  Accessible surface: 609.78  Positive charged surface: 337.507  Negative charged surface: 272.273  Volume: 302.875
  Hydrophobic surface: 357.625  Hydrophilic surface: 252.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.