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


ENAMINE-ZINC03256705

 MMsINC code: MMs01333916
Type: Neutral
Formula: C23H23N3O4S
SMILES:   S1\C(=N\c2ccc(OC)cc2)\N(C(=O)C1CC(=O)Nc1ccc(cc1)C(=O)C)C1CC1
InChI:   InChI=1/C23H23N3O4S/c1-14(27)15-3-5-16(6-4-15)24-21(28)13-20-22(29)26(18-9-10-18)23(31-20)25-17-7-11-19(30-2)12-8-17/h3-8,11-12,18,20H,9-10,13H2,1-2H3,(H,24,28)/b25-23-/t20-/m1/s1

Download   format file 
Drug Similarity  |  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)=122.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.52 g/mol  logS: -5.95312  SlogP: 4.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623867  Sterimol/B1: 3.31397  Sterimol/B2: 4.36191  Sterimol/B3: 7.03199
  Sterimol/B4: 7.34082  Sterimol/L: 18.6483 
 
 Surface and Volume Properties
  Accessible surface: 729.975  Positive charged surface: 450.607  Negative charged surface: 279.367  Volume: 405.375
  Hydrophobic surface: 544.808  Hydrophilic surface: 185.167
 
 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.