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


ENAMINE-ZINC03438764

 MMsINC code: MMs01442600
Type: Neutral
Formula: C21H28N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)N1CCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H27N3O3S/c1-17(21(25)23-10-4-5-11-23)22-12-14-24(15-13-22)28(26,27)20-9-8-18-6-2-3-7-19(18)16-20/h2-3,6-9,16-17H,4-5,10-15H2,1H3/p+1/t17-/m0/s1

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)=87.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -4.14483  SlogP: 0.7399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165447  Sterimol/B1: 2.19586  Sterimol/B2: 4.51551  Sterimol/B3: 6.46936
  Sterimol/B4: 7.48857  Sterimol/L: 14.7382 
 
 Surface and Volume Properties
  Accessible surface: 652.638  Positive charged surface: 431.501  Negative charged surface: 212.986  Volume: 387.75
  Hydrophobic surface: 540.659  Hydrophilic surface: 111.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01442601
ENAMINE-ZINC03438764