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


NCID-ZINC04783118

 MMsINC code: MMs02405589
Type: Neutral
Formula: C17H18N4O4S
SMILES:   S(Cc1ccccc1)c1nc2n(cnc2cn1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H18N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-24H,7-8H2/t12-,13+,14-,16-/m0/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)=94.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.32158  SlogP: 1.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494643  Sterimol/B1: 2.6491  Sterimol/B2: 3.50129  Sterimol/B3: 3.84437
  Sterimol/B4: 6.86992  Sterimol/L: 19.3878 
 
 Surface and Volume Properties
  Accessible surface: 629.604  Positive charged surface: 422.334  Negative charged surface: 207.27  Volume: 329.5
  Hydrophobic surface: 400.576  Hydrophilic surface: 229.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02405590
NCID-ZINC04783118