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


OTAVA-ZINC01945240

 MMsINC code: MMs02572642
Type: Neutral
Formula: C17H17N3O4S
SMILES:   s1c2ncnc(Nc3cc(OC)c(OC)cc3)c2c(C)c1C(OC)=O
InChI:   InChI=1/C17H17N3O4S/c1-9-13-15(18-8-19-16(13)25-14(9)17(21)24-4)20-10-5-6-11(22-2)12(7-10)23-3/h5-8H,1-4H3,(H,18,19,20)

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)=122.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -5.28013  SlogP: 3.54712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292559  Sterimol/B1: 2.76719  Sterimol/B2: 3.64882  Sterimol/B3: 4.65199
  Sterimol/B4: 6.8204  Sterimol/L: 18.952 
 
 Surface and Volume Properties
  Accessible surface: 598.561  Positive charged surface: 427.062  Negative charged surface: 166.348  Volume: 319.375
  Hydrophobic surface: 478.079  Hydrophilic surface: 120.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.