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


ASINEX-ZINC04988188

 MMsINC code: MMs00424201
Type: Ionized
Formula: C20H35N2O3S+
SMILES:   S(=O)(=O)(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc(C(C)C)c(OCC)cc1
InChI:   InChI=1/C20H34N2O3S/c1-8-25-18-10-9-16(11-17(18)14(2)3)26(23,24)21-15-12-19(4,5)22-20(6,7)13-15/h9-11,14-15,21-22H,8,12-13H2,1-7H3/p+1

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)=39.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.577 g/mol  logS: -4.39513  SlogP: 2.77  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23572  Sterimol/B1: 3.08334  Sterimol/B2: 3.91139  Sterimol/B3: 6.91744
  Sterimol/B4: 7.18529  Sterimol/L: 15.8706 
 
 Surface and Volume Properties
  Accessible surface: 638.099  Positive charged surface: 441.673  Negative charged surface: 196.427  Volume: 393.75
  Hydrophobic surface: 437.11  Hydrophilic surface: 200.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00424200
ASINEX-ZINC04988188