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


AURORAFEINCHEMIE-ZINC05304691

 MMsINC code: MMs00473601
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(CCC(NC(=O)Nc1cc(ccc1)-c1oc2c(n1)cccc2)C(O)=O)C
InChI:   InChI=1/C19H19N3O4S/c1-27-10-9-15(18(23)24)22-19(25)20-13-6-4-5-12(11-13)17-21-14-7-2-3-8-16(14)26-17/h2-8,11,15H,9-10H2,1H3,(H,23,24)(H2,20,22,25)/t15-/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)=59.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -5.93335  SlogP: 3.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123312  Sterimol/B1: 2.20493  Sterimol/B2: 2.68956  Sterimol/B3: 8.28423
  Sterimol/B4: 9.41278  Sterimol/L: 17.5053 
 
 Surface and Volume Properties
  Accessible surface: 679.096  Positive charged surface: 389.539  Negative charged surface: 289.558  Volume: 351.875
  Hydrophobic surface: 461.095  Hydrophilic surface: 218.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00473602
AURORAFEINCHEMIE-ZINC05304691