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


NCID-ZINC01711734

 MMsINC code: MMs02338692
Type: Neutral
Formula: C10H12N4O4S
SMILES:   S=C1N=CNc2c1n[nH]c2C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O4S/c15-1-3-7(16)8(17)9(18-3)5-4-6(14-13-5)10(19)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,19)/t3-,7-,8+,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)=93.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.296 g/mol  logS: -1.74031  SlogP: -1.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988525  Sterimol/B1: 2.40027  Sterimol/B2: 2.9052  Sterimol/B3: 4.69852
  Sterimol/B4: 5.60835  Sterimol/L: 14.0876 
 
 Surface and Volume Properties
  Accessible surface: 465.568  Positive charged surface: 297.371  Negative charged surface: 168.198  Volume: 230.125
  Hydrophobic surface: 118.687  Hydrophilic surface: 346.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.