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


ANALYTICONDISCOVERY-ZINC03841199

 MMsINC code: MMs00028009
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S(C)c1cc(OC)c(cc1)C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CC
InChI:   InChI=1/C19H25N3O4S/c1-4-14-19(25)22-8-7-11(9-15(22)18(24)21-14)20-17(23)13-6-5-12(27-3)10-16(13)26-2/h5-6,10-11,14-15H,4,7-9H2,1-3H3,(H,20,23)(H,21,24)/t11-,14-,15-/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)=116.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.07214  SlogP: 1.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418883  Sterimol/B1: 3.32679  Sterimol/B2: 4.0533  Sterimol/B3: 4.74071
  Sterimol/B4: 6.55812  Sterimol/L: 20.3737 
 
 Surface and Volume Properties
  Accessible surface: 652.482  Positive charged surface: 437.056  Negative charged surface: 215.426  Volume: 362.5
  Hydrophobic surface: 464.746  Hydrophilic surface: 187.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.