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


PUBCHEM-ZINC04772044

 MMsINC code: MMs03168650
Type: Neutral
Formula: C12H13N5O4S
SMILES:   S=C1n2c(ncc2)-c2ncn(c2N1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H13N5O4S/c18-3-5-7(19)8(20)11(21-5)17-4-14-6-9-13-1-2-16(9)12(22)15-10(6)17/h1-2,4-5,7-8,11,18-20H,3H2,(H,15,22)/t5-,7+,8+,11+/m0/s1

Download   format file 
Drug Similarity  |  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)=135.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.333 g/mol  logS: -2.5535  SlogP: -0.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485942  Sterimol/B1: 2.63609  Sterimol/B2: 2.8733  Sterimol/B3: 3.78694
  Sterimol/B4: 6.36166  Sterimol/L: 14.6245 
 
 Surface and Volume Properties
  Accessible surface: 501.723  Positive charged surface: 310.664  Negative charged surface: 191.059  Volume: 262.875
  Hydrophobic surface: 199.343  Hydrophilic surface: 302.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03168651
PUBCHEM-ZINC04772044