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


ENAMINE-ZINC03387210

 MMsINC code: MMs01411398
Type: Ionized
Formula: C21H27N3O5S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+]1CCc2cc(OC)c(OC)cc
2C1
InChI:   InChI=1/C21H27N3O5S/c1-28-19-11-16-8-10-24(13-17(16)12-20(19)29-2)14-21(25)23-9-7-15-3-5-18(6-4-15)30(22,26)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H3,22,23,25,26,27)

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)=95.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.529 g/mol  logS: -3.76951  SlogP: 0.24164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489334  Sterimol/B1: 2.70503  Sterimol/B2: 5.08203  Sterimol/B3: 5.11801
  Sterimol/B4: 6.80969  Sterimol/L: 21.7121 
 
 Surface and Volume Properties
  Accessible surface: 748.059  Positive charged surface: 509.852  Negative charged surface: 238.208  Volume: 404
  Hydrophobic surface: 565.007  Hydrophilic surface: 183.052
 
 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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01411397
ENAMINE-ZINC03387210