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


CHEMDIV-ZINC07006062

 MMsINC code: MMs01071216
Type: Neutral
Formula: C16H23N5OS
SMILES:   s1c(nnc1-n1cccc1C(=O)NCCC(C)C)N1CCCC1
InChI:   InChI=1/C16H23N5OS/c1-12(2)7-8-17-14(22)13-6-5-11-21(13)16-19-18-15(23-16)20-9-3-4-10-20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,22)

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)=96.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.46 g/mol  logS: -4.42418  SlogP: 2.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264562  Sterimol/B1: 3.14921  Sterimol/B2: 3.54405  Sterimol/B3: 3.5758
  Sterimol/B4: 8.44115  Sterimol/L: 17.9221 
 
 Surface and Volume Properties
  Accessible surface: 613.993  Positive charged surface: 414.061  Negative charged surface: 199.933  Volume: 322.625
  Hydrophobic surface: 457.732  Hydrophilic surface: 156.261
 
 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.