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


NCID-ZINC05542698

 MMsINC code: MMs02472749
Type: Neutral
Formula: C10H11N3O5S2
SMILES:   s1nc(c2NC(=S)NC(=O)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H11N3O5S2/c14-1-2-5(15)6(16)7(18-2)3-4-8(20-13-3)9(17)12-10(19)11-4/h2,5-7,14-16H,1H2,(H2,11,12,17,19)/t2-,5+,6-,7-/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)=67.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.346 g/mol  logS: -1.83757  SlogP: -1.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136391  Sterimol/B1: 3.17244  Sterimol/B2: 4.45634  Sterimol/B3: 4.54018
  Sterimol/B4: 5.32579  Sterimol/L: 13.198 
 
 Surface and Volume Properties
  Accessible surface: 483.078  Positive charged surface: 301.051  Negative charged surface: 182.027  Volume: 242.75
  Hydrophobic surface: 161.581  Hydrophilic surface: 321.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.