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


ASINEX-ZINC00798766

 MMsINC code: MMs00169138
Type: Neutral
Formula: C16H17N5O2S
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C16H17N5O2S/c1-21(2)12-7-5-11(6-8-12)17-14(22)10-24-16-18-15(19-20-16)13-4-3-9-23-13/h3-9H,10H2,1-2H3,(H,17,22)(H,18,19,20)

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)=89.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.411 g/mol  logS: -5.78347  SlogP: 2.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121518  Sterimol/B1: 2.24254  Sterimol/B2: 3.57814  Sterimol/B3: 3.93641
  Sterimol/B4: 5.94052  Sterimol/L: 20.7294 
 
 Surface and Volume Properties
  Accessible surface: 615.565  Positive charged surface: 395.535  Negative charged surface: 220.03  Volume: 315
  Hydrophobic surface: 440.441  Hydrophilic surface: 175.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.