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


NCID-ZINC05410994

 MMsINC code: MMs02460099
Type: Neutral
Formula: C16H18N4O7S
SMILES:   S=C1NC=Nc2n(ncc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H18N4O7S/c1-7(21)24-5-11-12(25-8(2)22)13(26-9(3)23)16(27-11)20-14-10(4-19-20)15(28)18-6-17-14/h4,6,11-13,16H,5H2,1-3H3,(H,17,18,28)/t11-,12-,13+,16-/m1/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)=79.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.407 g/mol  logS: -3.40112  SlogP: 0.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157911  Sterimol/B1: 2.28822  Sterimol/B2: 4.48785  Sterimol/B3: 4.96483
  Sterimol/B4: 10.0793  Sterimol/L: 16.2326 
 
 Surface and Volume Properties
  Accessible surface: 657.827  Positive charged surface: 394.643  Negative charged surface: 263.184  Volume: 346.875
  Hydrophobic surface: 383.447  Hydrophilic surface: 274.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.