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


PUBCHEM-ZINC03869382

 MMsINC code: MMs03078502
Type: Neutral
Formula: C14H20N6O5S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CCC(N)C(O)=O
InChI:   InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9+,10+,13+/m0/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)=110.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.417 g/mol  logS: -2.04607  SlogP: -1.3416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395874  Sterimol/B1: 2.24047  Sterimol/B2: 4.6712  Sterimol/B3: 5.01095
  Sterimol/B4: 5.80962  Sterimol/L: 18.1033 
 
 Surface and Volume Properties
  Accessible surface: 621.542  Positive charged surface: 449.965  Negative charged surface: 171.578  Volume: 325
  Hydrophobic surface: 205.78  Hydrophilic surface: 415.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03078503
PUBCHEM-ZINC03869382