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


ENAMINE-ZINC06941754

 MMsINC code: MMs01715223
Type: Tautomer
Formula: C21H25N3O3S
SMILES:   s1cccc1C1NC(=O)NC(CN(Cc2ccccc2C)C)=C1C(OCC)=O
InChI:   InChI=1/C21H25N3O3S/c1-4-27-20(25)18-16(13-24(3)12-15-9-6-5-8-14(15)2)22-21(26)23-19(18)17-10-7-11-28-17/h5-11,19H,4,12-13H2,1-3H3,(H2,22,23,26)/t19-/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)=44.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -4.78379  SlogP: 3.72152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965304  Sterimol/B1: 2.52738  Sterimol/B2: 2.96651  Sterimol/B3: 4.7968
  Sterimol/B4: 9.68885  Sterimol/L: 17.5431 
 
 Surface and Volume Properties
  Accessible surface: 651.192  Positive charged surface: 406.521  Negative charged surface: 244.67  Volume: 380.5
  Hydrophobic surface: 516.841  Hydrophilic surface: 134.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01715222
ENAMINE-ZINC06941754