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


NCID-ZINC05706916

 MMsINC code: MMs02487737
Type: Neutral
Formula: C10H15N3O6S
SMILES:   s1cc(nc1NC1OC(CO)C(O)C(O)C1O)C(=O)N
InChI:   InChI=1/C10H15N3O6S/c11-8(18)3-2-20-10(12-3)13-9-7(17)6(16)5(15)4(1-14)19-9/h2,4-7,9,14-17H,1H2,(H2,11,18)(H,12,13)/t4-,5+,6+,7-,9+/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)=63.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.311 g/mol  logS: -0.4198  SlogP: -2.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141356  Sterimol/B1: 2.68487  Sterimol/B2: 4.97646  Sterimol/B3: 5.35444
  Sterimol/B4: 5.37712  Sterimol/L: 13.9689 
 
 Surface and Volume Properties
  Accessible surface: 495.439  Positive charged surface: 322.845  Negative charged surface: 172.594  Volume: 246.375
  Hydrophobic surface: 184.174  Hydrophilic surface: 311.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.