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


KEYORGANICS-ZINC04072829

 MMsINC code: MMs02120882
Type: Ionized
Formula: C20H31N4O3S+
SMILES:   S(CCC)C1=Nc2c(cc(OC)c(OC)c2)C(=N)N1CCC[NH+]1CCOCC1
InChI:   InChI=1/C20H30N4O3S/c1-4-12-28-20-22-16-14-18(26-3)17(25-2)13-15(16)19(21)24(20)7-5-6-23-8-10-27-11-9-23/h13-14,21H,4-12H2,1-3H3/p+1/b21-19-

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)=76.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.33055  SlogP: 1.78067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668227  Sterimol/B1: 2.50122  Sterimol/B2: 3.64285  Sterimol/B3: 4.22871
  Sterimol/B4: 13.2077  Sterimol/L: 18.7391 
 
 Surface and Volume Properties
  Accessible surface: 724.052  Positive charged surface: 603.606  Negative charged surface: 120.445  Volume: 402.25
  Hydrophobic surface: 575.939  Hydrophilic surface: 148.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02120881
KEYORGANICS-ZINC04072829