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


PUBCHEM-ZINC03495594

 MMsINC code: MMs03015271
Type: Neutral
Formula: C15H18N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NCCC(C)C)cccc2
InChI:   InChI=1/C15H18N4OS2/c1-10(2)7-8-16-13(20)9-21-14-17-18-15-19(14)11-5-3-4-6-12(11)22-15/h3-6,10H,7-9H2,1-2H3,(H,16,20)

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)=62.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.468 g/mol  logS: -6.26217  SlogP: 2.9863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140844  Sterimol/B1: 2.35921  Sterimol/B2: 3.69777  Sterimol/B3: 4.8362
  Sterimol/B4: 5.05003  Sterimol/L: 19.5561 
 
 Surface and Volume Properties
  Accessible surface: 590.772  Positive charged surface: 329.416  Negative charged surface: 261.356  Volume: 307.375
  Hydrophobic surface: 405.597  Hydrophilic surface: 185.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.