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


NCID-ZINC04946344

 MMsINC code: MMs02418009
Type: Neutral
Formula: C10H12N4O3S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C)C(O)C1O
InChI:   InChI=1/C10H12N4O3S/c1-4-6(15)7(16)10(17-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-16H,1H3,(H,11,12,18)/t4-,6-,7+,10-/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)=88.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -2.39776  SlogP: -0.253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095906  Sterimol/B1: 2.52413  Sterimol/B2: 3.22773  Sterimol/B3: 4.50687
  Sterimol/B4: 4.94746  Sterimol/L: 14.1009 
 
 Surface and Volume Properties
  Accessible surface: 456.36  Positive charged surface: 288.287  Negative charged surface: 168.073  Volume: 224.875
  Hydrophobic surface: 179.572  Hydrophilic surface: 276.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.