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


NCID-ZINC05743306

 MMsINC code: MMs02493943
Type: Neutral
Formula: C14H16N4O6S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(CO)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C14H16N4O6S/c1-6(20)22-10-8(3-19)24-14(11(10)23-7(2)21)18-5-17-9-12(18)15-4-16-13(9)25/h4-5,8,10-11,14,19H,3H2,1-2H3,(H,15,16,25)/t8-,10-,11+,14-/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)=90.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.37 g/mol  logS: -3.10415  SlogP: -0.139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182654  Sterimol/B1: 2.4838  Sterimol/B2: 3.61089  Sterimol/B3: 5.62237
  Sterimol/B4: 7.46673  Sterimol/L: 16.1587 
 
 Surface and Volume Properties
  Accessible surface: 573.018  Positive charged surface: 350.035  Negative charged surface: 222.982  Volume: 308.875
  Hydrophobic surface: 302.453  Hydrophilic surface: 270.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.