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


NCID-ZINC05120767

 MMsINC code: MMs02442986
Type: Neutral
Formula: C14H18N4O4S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(C2OC(OC12)(C)C)CO
InChI:   InChI=1/C14H18N4O4S/c1-14(2)21-9-7(4-19)20-13(10(9)22-14)18-6-17-8-11(18)15-5-16-12(8)23-3/h5-7,9-10,13,19H,4H2,1-3H3/t7-,9+,10-,13+/m1/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)=103.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.388 g/mol  logS: -3.81278  SlogP: 1.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119946  Sterimol/B1: 2.21523  Sterimol/B2: 3.82338  Sterimol/B3: 4.29877
  Sterimol/B4: 7.77695  Sterimol/L: 15.5891 
 
 Surface and Volume Properties
  Accessible surface: 547.182  Positive charged surface: 375.477  Negative charged surface: 171.704  Volume: 293.375
  Hydrophobic surface: 304.872  Hydrophilic surface: 242.31
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.