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


NCID-ZINC05119180

 MMsINC code: MMs02442700
Type: Neutral
Formula: C11H14ClN5O6S
SMILES:   Clc1nc(nc2n(cnc12)C1OC(CO)C(O)C1OS(=O)(=O)C)N
InChI:   InChI=1/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/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)=73.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.781 g/mol  logS: -2.86698  SlogP: -1.2472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174253  Sterimol/B1: 2.57156  Sterimol/B2: 4.1625  Sterimol/B3: 4.62187
  Sterimol/B4: 8.08307  Sterimol/L: 13.3558 
 
 Surface and Volume Properties
  Accessible surface: 541.485  Positive charged surface: 318.196  Negative charged surface: 223.29  Volume: 285.125
  Hydrophobic surface: 263.482  Hydrophilic surface: 278.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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.