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


NCID-ZINC05883185

 MMsINC code: MMs02509408
Type: Ionized
Formula: C9H13N3O4S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1[O-])C(=[NH2+])N
InChI:   InChI=1/C9H12N3O4S/c10-8(11)3-2-17-9(12-3)7-6(15)5(14)4(1-13)16-7/h2,4-7,13-14H,1H2,(H3,10,11)/q-1/p+1/t4-,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)=36.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -0.39668  SlogP: -2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070412  Sterimol/B1: 2.84289  Sterimol/B2: 3.6363  Sterimol/B3: 4.09774
  Sterimol/B4: 4.50065  Sterimol/L: 13.9764 
 
 Surface and Volume Properties
  Accessible surface: 444.686  Positive charged surface: 283.174  Negative charged surface: 161.512  Volume: 213.375
  Hydrophobic surface: 197.605  Hydrophilic surface: 247.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02509407
NCID-ZINC05883185