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


ENAMINE-ZINC02624481

 MMsINC code: MMs01257718
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)c(OC)cc3)ccc2nc1C
InChI:   InChI=1/C20H21N3O4S2/c1-13-21-16-7-6-15(12-18(16)28-13)22-20(24)14-5-8-17(27-2)19(11-14)29(25,26)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,24)

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)=84.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -4.54859  SlogP: 3.65012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327226  Sterimol/B1: 3.00611  Sterimol/B2: 3.55067  Sterimol/B3: 4.55182
  Sterimol/B4: 7.26028  Sterimol/L: 19.9174 
 
 Surface and Volume Properties
  Accessible surface: 679.175  Positive charged surface: 418.346  Negative charged surface: 260.829  Volume: 377.75
  Hydrophobic surface: 562.382  Hydrophilic surface: 116.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.