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


ENAMINE-ZINC03410290

 MMsINC code: MMs01425243
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C23H25N3O3S/c1-5-14(2)26-22(29)19-8-6-7-9-20(19)25-23(26)30-16(4)21(28)24-18-12-10-17(11-13-18)15(3)27/h6-14,16H,5H2,1-4H3,(H,24,28)/t14-,16-/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)=95.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.6254  SlogP: 4.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453409  Sterimol/B1: 2.32807  Sterimol/B2: 2.8711  Sterimol/B3: 6.00997
  Sterimol/B4: 9.0383  Sterimol/L: 19.7327 
 
 Surface and Volume Properties
  Accessible surface: 705.146  Positive charged surface: 418.226  Negative charged surface: 286.92  Volume: 404.25
  Hydrophobic surface: 535.957  Hydrophilic surface: 169.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.