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


PUBCHEM-ZINC05976974

 MMsINC code: MMs03472380
Type: Neutral
Formula: C15H22N4O3S
SMILES:   S(CC1OC(n2c3c(nc2)c(ncc3)N)C(O)C1O)CC(C)C
InChI:   InChI=1/C15H22N4O3S/c1-8(2)5-23-6-10-12(20)13(21)15(22-10)19-7-18-11-9(19)3-4-17-14(11)16/h3-4,7-8,10,12-13,15,20-21H,5-6H2,1-2H3,(H2,16,17)/t10-,12+,13+,15-/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)=96.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.432 g/mol  logS: -1.96235  SlogP: 1.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598169  Sterimol/B1: 2.56704  Sterimol/B2: 3.0693  Sterimol/B3: 3.81369
  Sterimol/B4: 7.4549  Sterimol/L: 17.169 
 
 Surface and Volume Properties
  Accessible surface: 593.819  Positive charged surface: 453.823  Negative charged surface: 139.997  Volume: 315.625
  Hydrophobic surface: 346.898  Hydrophilic surface: 246.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03472381
PUBCHEM-ZINC05976974