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


ASINEX-ZINC04912590

 MMsINC code: MMs00404085
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NCCCn1ccnc1)C
InChI:   InChI=1/C19H20N4O3S/c1-14(19(24)21-9-4-11-22-12-10-20-13-22)23-16-7-2-5-15-6-3-8-17(18(15)16)27(23,25)26/h2-3,5-8,10,12-14H,4,9,11H2,1H3,(H,21,24)/t14-/m0/s1

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)=82.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -4.3488  SlogP: 2.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592942  Sterimol/B1: 2.12442  Sterimol/B2: 3.96174  Sterimol/B3: 5.85714
  Sterimol/B4: 5.90612  Sterimol/L: 19.6176 
 
 Surface and Volume Properties
  Accessible surface: 630.768  Positive charged surface: 383.57  Negative charged surface: 236.548  Volume: 349
  Hydrophobic surface: 479.418  Hydrophilic surface: 151.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.