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


IBS-ZINC02341109

 MMsINC code: MMs01837331
Type: Neutral
Formula: C17H18N6O2S2
SMILES:   s1c2c(nc1SCCn1c3c(nc1NC)N(C)C(=O)N(C)C3=O)cccc2
InChI:   InChI=1/C17H18N6O2S2/c1-18-15-20-13-12(14(24)22(3)17(25)21(13)2)23(15)8-9-26-16-19-10-6-4-5-7-11(10)27-16/h4-7H,8-9H2,1-3H3,(H,18,20)

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)=1.62618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.503 g/mol  logS: -5.18912  SlogP: 3.235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993125  Sterimol/B1: 2.41302  Sterimol/B2: 4.03082  Sterimol/B3: 4.78012
  Sterimol/B4: 10.1626  Sterimol/L: 18.0104 
 
 Surface and Volume Properties
  Accessible surface: 652.172  Positive charged surface: 444.861  Negative charged surface: 207.311  Volume: 351.75
  Hydrophobic surface: 475.56  Hydrophilic surface: 176.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.