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


ENAMINE-ZINC03445297

 MMsINC code: MMs01446955
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1cccc1Cn1c(C)c(cc1C)C(=O)Cn1c2c(nc1CO)cccc2
InChI:   InChI=1/C21H21N3O2S/c1-14-10-17(15(2)23(14)11-16-6-5-9-27-16)20(26)12-24-19-8-4-3-7-18(19)22-21(24)13-25/h3-10,25H,11-13H2,1-2H3

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)=76.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -3.93926  SlogP: 4.73884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124738  Sterimol/B1: 2.13903  Sterimol/B2: 3.22483  Sterimol/B3: 6.50203
  Sterimol/B4: 7.31738  Sterimol/L: 16.3875 
 
 Surface and Volume Properties
  Accessible surface: 638.908  Positive charged surface: 369.765  Negative charged surface: 269.143  Volume: 365.875
  Hydrophobic surface: 525.296  Hydrophilic surface: 113.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.