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


ENAMINE-ZINC02623558

 MMsINC code: MMs01257050
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1Cc1ccccc1)C(N(C)C)CC
InChI:   InChI=1/C21H27N5O2S/c1-4-18(25(2)3)20-23-24-21(26(20)14-16-9-6-5-7-10-16)29-15-19(27)22-13-17-11-8-12-28-17/h5-12,18H,4,13-15H2,1-3H3,(H,22,27)/t18-/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)=73.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -5.19272  SlogP: 3.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06361  Sterimol/B1: 2.54924  Sterimol/B2: 4.91463  Sterimol/B3: 5.38573
  Sterimol/B4: 8.00053  Sterimol/L: 18.9759 
 
 Surface and Volume Properties
  Accessible surface: 699.283  Positive charged surface: 449.134  Negative charged surface: 250.149  Volume: 403.875
  Hydrophobic surface: 554.345  Hydrophilic surface: 144.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01257051
ENAMINE-ZINC02623558