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


PUBCHEM-ZINC06933845

 MMsINC code: MMs03906982
Type: Neutral
Formula: C12H18N4O2S
SMILES:   s1cc(nc1C1NCCC1)C(=O)NC(CC)C(=O)N
InChI:   InChI=1/C12H18N4O2S/c1-2-7(10(13)17)15-11(18)9-6-19-12(16-9)8-4-3-5-14-8/h6-8,14H,2-5H2,1H3,(H2,13,17)(H,15,18)/t7-,8+/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)=44.3547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.368 g/mol  logS: -1.4858  SlogP: 0.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715342  Sterimol/B1: 2.49557  Sterimol/B2: 2.89771  Sterimol/B3: 4.10911
  Sterimol/B4: 6.6365  Sterimol/L: 15.1515 
 
 Surface and Volume Properties
  Accessible surface: 518.723  Positive charged surface: 342.252  Negative charged surface: 176.471  Volume: 261.25
  Hydrophobic surface: 337.874  Hydrophilic surface: 180.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03906983
PUBCHEM-ZINC06933845