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


ENAMINE-ZINC04985386

 MMsINC code: MMs01572346
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(C(C(=O)NCc1occc1)C)c1nnc(n1Cc1ccccc1)C1CC1
InChI:   InChI=1/C20H22N4O2S/c1-14(19(25)21-12-17-8-5-11-26-17)27-20-23-22-18(16-9-10-16)24(20)13-15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,21,25)/t14-/m0/s1

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)=66.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.58147  SlogP: 4.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491726  Sterimol/B1: 2.00208  Sterimol/B2: 5.27987  Sterimol/B3: 5.74066
  Sterimol/B4: 5.92556  Sterimol/L: 18.3835 
 
 Surface and Volume Properties
  Accessible surface: 668.747  Positive charged surface: 379.008  Negative charged surface: 289.739  Volume: 369.375
  Hydrophobic surface: 492.137  Hydrophilic surface: 176.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.