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


CHEMDIV-ZINC05025731

 MMsINC code: MMs00979648
Type: Neutral
Formula: C18H15N3O3S2
SMILES:   s1c2cc(ccc2nc1Nc1sc2c(n1)c(OC)ccc2)C(OCC)=O
InChI:   InChI=1/C18H15N3O3S2/c1-3-24-16(22)10-7-8-11-14(9-10)26-17(19-11)21-18-20-15-12(23-2)5-4-6-13(15)25-18/h4-9H,3H2,1-2H3,(H,19,20,21)

Download   format file 
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)=71.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -6.33822  SlogP: 4.8349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034578  Sterimol/B1: 2.37519  Sterimol/B2: 2.37594  Sterimol/B3: 3.30145
  Sterimol/B4: 6.81654  Sterimol/L: 21.396 
 
 Surface and Volume Properties
  Accessible surface: 640.659  Positive charged surface: 395.415  Negative charged surface: 245.244  Volume: 337.875
  Hydrophobic surface: 491.097  Hydrophilic surface: 149.562
 
 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.