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


NCID-ZINC04791934

 MMsINC code: MMs02406304
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(CC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H16N4O4S/c1-2-21-11-7-10(13-4-14-11)16(5-15-7)12-9(19)8(18)6(3-17)20-12/h4-6,8-9,12,17-19H,2-3H2,1H3/t6-,8+,9+,12+/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)=101.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -2.59041  SlogP: -0.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419958  Sterimol/B1: 2.96523  Sterimol/B2: 3.24827  Sterimol/B3: 3.7312
  Sterimol/B4: 5.79872  Sterimol/L: 16.0726 
 
 Surface and Volume Properties
  Accessible surface: 521.278  Positive charged surface: 379.132  Negative charged surface: 142.146  Volume: 266
  Hydrophobic surface: 242.766  Hydrophilic surface: 278.512
 
 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


MMs02406305
NCID-ZINC04791934