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


ENAMINE-ZINC02645228

 MMsINC code: MMs01271671
Type: Ionized
Formula: C22H27N5O3S2
SMILES:   s1c2CCCc2c2c1nc(nc2NCCc1ccc(S(=O)([O-])=[NH])cc1)C[NH+]1CCOC
C1
InChI:   InChI=1/C22H26N5O3S2/c23-32(28,29)16-6-4-15(5-7-16)8-9-24-21-20-17-2-1-3-18(17)31-22(20)26-19(25-21)14-27-10-12-30-13-11-27/h4-7H,1-3,8-14H2,(H2-,23,24,25,26,28,29)/q-1/p+1

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)=96.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.622 g/mol  logS: -5.28471  SlogP: 1.48761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787462  Sterimol/B1: 2.77618  Sterimol/B2: 4.76285  Sterimol/B3: 7.11894
  Sterimol/B4: 8.7495  Sterimol/L: 18.1392 
 
 Surface and Volume Properties
  Accessible surface: 759.86  Positive charged surface: 499.16  Negative charged surface: 254.862  Volume: 428.375
  Hydrophobic surface: 579.361  Hydrophilic surface: 180.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01271669
ENAMINE-ZINC02645228