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


NCID-ZINC05208082

 MMsINC code: MMs02448798
Type: Neutral
Formula: C12H15N3O4S
SMILES:   S(C)c1c2c(ncc1)n(nc2)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N3O4S/c1-20-8-2-3-13-11-6(8)4-14-15(11)12-10(18)9(17)7(5-16)19-12/h2-4,7,9-10,12,16-18H,5H2,1H3/t7-,9+,10+,12-/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)=117.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.335 g/mol  logS: -2.12652  SlogP: -0.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853198  Sterimol/B1: 3.4705  Sterimol/B2: 4.03863  Sterimol/B3: 4.22897
  Sterimol/B4: 5.01691  Sterimol/L: 15.637 
 
 Surface and Volume Properties
  Accessible surface: 506.057  Positive charged surface: 358.933  Negative charged surface: 142.003  Volume: 257.375
  Hydrophobic surface: 310.26  Hydrophilic surface: 195.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.