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


NCID-ZINC05023313

 MMsINC code: MMs02429216
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)N
InChI:   InChI=1/C20H23N3O4S/c21-18(24)11-22-19(25)17(14-28-13-16-9-5-2-6-10-16)23-20(26)27-12-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H2,21,24)(H,22,25)(H,23,26)/t17-/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)=65.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -4.81874  SlogP: 2.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058394  Sterimol/B1: 2.8754  Sterimol/B2: 4.16869  Sterimol/B3: 7.69473
  Sterimol/B4: 9.66303  Sterimol/L: 15.8086 
 
 Surface and Volume Properties
  Accessible surface: 733.994  Positive charged surface: 443.164  Negative charged surface: 290.83  Volume: 378
  Hydrophobic surface: 502.955  Hydrophilic surface: 231.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.