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


IBS-ZINC02340030

 MMsINC code: MMs01837013
Type: Neutral
Formula: C17H17N5OS
SMILES:   Sc1n2c(nn1)-c1oc3nc(c4CCCc4c3c1N=C2)CC(C)C
InChI:   InChI=1/C17H17N5OS/c1-8(2)6-11-9-4-3-5-10(9)12-13-14(23-16(12)19-11)15-20-21-17(24)22(15)7-18-13/h7-8H,3-6H2,1-2H3,(H,21,24)

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)=86.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.423 g/mol  logS: -8.25315  SlogP: 3.58361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412758  Sterimol/B1: 2.2354  Sterimol/B2: 2.42022  Sterimol/B3: 3.97372
  Sterimol/B4: 8.06743  Sterimol/L: 17.233 
 
 Surface and Volume Properties
  Accessible surface: 563.154  Positive charged surface: 351.014  Negative charged surface: 206.695  Volume: 309
  Hydrophobic surface: 341.578  Hydrophilic surface: 221.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.