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


AURORAFEINCHEMIE-ZINC03411730

 MMsINC code: MMs00456227
Type: Neutral
Formula: C21H25N3OS
SMILES:   S(CCC(NC(=O)CC(C)c1ccccc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H25N3OS/c1-15(16-8-4-3-5-9-16)14-20(25)22-19(12-13-26-2)21-23-17-10-6-7-11-18(17)24-21/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)/t15-,19-/m0/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)=64.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -5.20269  SlogP: 4.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503866  Sterimol/B1: 3.46528  Sterimol/B2: 4.24563  Sterimol/B3: 6.34793
  Sterimol/B4: 6.52796  Sterimol/L: 18.3337 
 
 Surface and Volume Properties
  Accessible surface: 666.133  Positive charged surface: 396.217  Negative charged surface: 269.917  Volume: 370.375
  Hydrophobic surface: 555.595  Hydrophilic surface: 110.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.