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


ANALYTICONDISCOVERY-ZINC08294989

 MMsINC code: MMs00039073
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S(=O)(=O)(NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1)C
InChI:   InChI=1/C20H21N3O5S/c1-28-15-6-3-12(4-7-15)13-5-8-17-16(9-13)20(25)23-11-14(22-29(2,26)27)10-18(23)19(24)21-17/h3-9,14,18,22H,10-11H2,1-2H3,(H,21,24)/t14-,18-/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)=114.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.41178  SlogP: 1.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273104  Sterimol/B1: 2.92324  Sterimol/B2: 3.6136  Sterimol/B3: 3.63993
  Sterimol/B4: 8.40367  Sterimol/L: 19.6698 
 
 Surface and Volume Properties
  Accessible surface: 650.357  Positive charged surface: 367.397  Negative charged surface: 271.888  Volume: 362
  Hydrophobic surface: 452.59  Hydrophilic surface: 197.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.