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


PUBCHEM-ZINC04772046

 MMsINC code: MMs03168654
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)=135.805 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: 0.0584372  Sterimol/B1: 2.52555  Sterimol/B2: 2.74523  Sterimol/B3: 3.95222
  Sterimol/B4: 6.29307  Sterimol/L: 14.6334 
 
 Surface and Volume Properties
  Accessible surface: 500.054  Positive charged surface: 316.671  Negative charged surface: 183.383  Volume: 263.75
  Hydrophobic surface: 203.54  Hydrophilic surface: 296.514
 
 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


MMs03168655
PUBCHEM-ZINC04772046