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


PUBCHEM-ZINC02031038

 MMsINC code: MMs02858932
Type: Neutral
Formula: C17H26N4O3S2
SMILES:   S(S\C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)\CCO)CC1OCCC1
InChI:   InChI=1/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+/t15-/m1/s1

Download   format file 
Drug Similarity  |  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)=84.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.552 g/mol  logS: -3.36295  SlogP: 2.76632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110088  Sterimol/B1: 2.54919  Sterimol/B2: 3.96432  Sterimol/B3: 5.0727
  Sterimol/B4: 7.32056  Sterimol/L: 17.5989 
 
 Surface and Volume Properties
  Accessible surface: 621.658  Positive charged surface: 425.354  Negative charged surface: 196.304  Volume: 370.375
  Hydrophobic surface: 412.055  Hydrophilic surface: 209.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.