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


IBS-ZINC05120290

 MMsINC code: MMs01923786
Type: Tautomer
Formula: C18H17N5O3S
SMILES:   S\1C=2N(N/C/1=C/C(=O)N1CCCC1)C(=N)\C(=C\c1ccc(O)cc1)\C(=O)N=
2
InChI:   InChI=1/C18H17N5O3S/c19-16-13(9-11-3-5-12(24)6-4-11)17(26)20-18-23(16)21-14(27-18)10-15(25)22-7-1-2-8-22/h3-6,9-10,19,21,24H,1-2,7-8H2/b13-9-,14-10-,19-16-

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)=107.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.432 g/mol  logS: -4.34202  SlogP: 1.66627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226601  Sterimol/B1: 3.19309  Sterimol/B2: 3.34777  Sterimol/B3: 3.92239
  Sterimol/B4: 5.73749  Sterimol/L: 20.1011 
 
 Surface and Volume Properties
  Accessible surface: 626.697  Positive charged surface: 381.77  Negative charged surface: 244.926  Volume: 335.625
  Hydrophobic surface: 372.574  Hydrophilic surface: 254.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs01923785
IBS-ZINC05120290