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


ENAMINE-ZINC02639512

 MMsINC code: MMs01268124
Type: Neutral
Formula: C20H18N4OS
SMILES:   S1C=Cn2cc(nc12)-c1ccc(NC(=O)c2cc(N(C)C)ccc2)cc1
InChI:   InChI=1/C20H18N4OS/c1-23(2)17-5-3-4-15(12-17)19(25)21-16-8-6-14(7-9-16)18-13-24-10-11-26-20(24)22-18/h3-13H,1-2H3,(H,21,25)

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)=116.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -5.39128  SlogP: 4.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00984596  Sterimol/B1: 2.61825  Sterimol/B2: 3.06461  Sterimol/B3: 3.84613
  Sterimol/B4: 5.51993  Sterimol/L: 21.3045 
 
 Surface and Volume Properties
  Accessible surface: 630.395  Positive charged surface: 366.186  Negative charged surface: 264.209  Volume: 342.125
  Hydrophobic surface: 549.357  Hydrophilic surface: 81.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.