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


NCID-ZINC01654332

 MMsINC code: MMs02293109
Type: Neutral
Formula: C10H16N4O5S
SMILES:   S(C)C=1NC(=O)C(NC2OC(CO)C(O)C2O)=C(N=1)N
InChI:   InChI=1/C10H16N4O5S/c1-20-10-13-7(11)4(8(18)14-10)12-9-6(17)5(16)3(2-15)19-9/h3,5-6,9,12,15-17H,2H2,1H3,(H3,11,13,14,18)/t3-,5-,6+,9+/m1/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)=62.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.327 g/mol  logS: -1.15764  SlogP: -3.0084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632531  Sterimol/B1: 3.07623  Sterimol/B2: 3.26871  Sterimol/B3: 4.10938
  Sterimol/B4: 5.6187  Sterimol/L: 14.8106 
 
 Surface and Volume Properties
  Accessible surface: 510.869  Positive charged surface: 345.377  Negative charged surface: 165.492  Volume: 253.625
  Hydrophobic surface: 173.86  Hydrophilic surface: 337.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.