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


PUBCHEM-ZINC01773806

 MMsINC code: MMs02820508
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2cc(ccc2)C)cc1
InChI:   InChI=1/C20H21N3O4S2/c1-15-4-2-5-17(14-15)27-12-3-6-19(24)22-16-7-9-18(10-8-16)29(25,26)23-20-21-11-13-28-20/h2,4-5,7-11,13-14H,3,6,12H2,1H3,(H,21,23)(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)=69.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.12251  SlogP: 4.05002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170224  Sterimol/B1: 3.30464  Sterimol/B2: 3.85388  Sterimol/B3: 3.99062
  Sterimol/B4: 6.11215  Sterimol/L: 22.8517 
 
 Surface and Volume Properties
  Accessible surface: 710.506  Positive charged surface: 418.328  Negative charged surface: 292.178  Volume: 379.75
  Hydrophobic surface: 546.276  Hydrophilic surface: 164.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.