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


ENAMINE-ZINC03380988

 MMsINC code: MMs01406891
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC(C)c2ccccc2)=O)C)c2c1cccc2
InChI:   InChI=1/C20H21N3O5S/c1-13(15-8-4-3-5-9-15)21-18(24)12-28-20(25)14(2)22-19-16-10-6-7-11-17(16)29(26,27)23-19/h3-11,13-14H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,14-/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)=74.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.03029  SlogP: 1.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379738  Sterimol/B1: 2.25144  Sterimol/B2: 2.92151  Sterimol/B3: 6.20114
  Sterimol/B4: 6.22884  Sterimol/L: 21.2855 
 
 Surface and Volume Properties
  Accessible surface: 703.788  Positive charged surface: 375.64  Negative charged surface: 328.147  Volume: 375.375
  Hydrophobic surface: 487.308  Hydrophilic surface: 216.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.