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


NCID-ZINC04878684

 MMsINC code: MMs02411683
Type: Neutral
Formula: C11H14N4O5S
SMILES:   S(C)c1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
InChI:   InChI=1/C11H14N4O5S/c1-21-11-14-5-8(12-3-13-9(5)19)15(11)10-7(18)6(17)4(2-16)20-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,12,13,19)/t4-,6+,7-,10+/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)=105.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -2.23787  SlogP: -1.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917695  Sterimol/B1: 3.19423  Sterimol/B2: 3.22656  Sterimol/B3: 3.46558
  Sterimol/B4: 7.45896  Sterimol/L: 12.8735 
 
 Surface and Volume Properties
  Accessible surface: 481.149  Positive charged surface: 335.979  Negative charged surface: 145.17  Volume: 254.5
  Hydrophobic surface: 204.016  Hydrophilic surface: 277.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.