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


NCID-ZINC04975044

 MMsINC code: MMs02423108
Type: Neutral
Formula: C11H13N3O4S
SMILES:   S=C1NC=Nc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H13N3O4S/c15-3-6-7(16)8(17)11(18-6)14-2-1-5-9(14)12-4-13-10(5)19/h1-2,4,6-8,11,15-17H,3H2,(H,12,13,19)/t6-,7+,8-,11+/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)=98.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -1.55409  SlogP: -0.8664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776208  Sterimol/B1: 2.55364  Sterimol/B2: 2.96188  Sterimol/B3: 3.8131
  Sterimol/B4: 6.12879  Sterimol/L: 13.3108 
 
 Surface and Volume Properties
  Accessible surface: 460.501  Positive charged surface: 288.807  Negative charged surface: 171.694  Volume: 236.5
  Hydrophobic surface: 170.298  Hydrophilic surface: 290.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.