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


IBS-ZINC02424396

 MMsINC code: MMs01859584
Type: Neutral
Formula: C19H21N5O2S2
SMILES:   s1c2c(c3c1nc(SCC(=O)Nc1ccccc1OC)nc3N)CCN(C2)C
InChI:   InChI=1/C19H21N5O2S2/c1-24-8-7-11-14(9-24)28-18-16(11)17(20)22-19(23-18)27-10-15(25)21-12-5-3-4-6-13(12)26-2/h3-6H,7-10H2,1-2H3,(H,21,25)(H2,20,22,23)

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)=91.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.542 g/mol  logS: -6.463  SlogP: 3.26717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138565  Sterimol/B1: 2.848  Sterimol/B2: 3.38723  Sterimol/B3: 4.70004
  Sterimol/B4: 5.29662  Sterimol/L: 21.5504 
 
 Surface and Volume Properties
  Accessible surface: 682.569  Positive charged surface: 468.882  Negative charged surface: 208.291  Volume: 369.875
  Hydrophobic surface: 493.66  Hydrophilic surface: 188.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01859585
IBS-ZINC02424396