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


PUBCHEM-ZINC05395348

 MMsINC code: MMs03257400
Type: Neutral
Formula: C11H12N6O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C#N
InChI:   InChI=1/C11H12N6O3S/c12-2-21-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,1H2,(H2,13,14,15)/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)=94.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.322 g/mol  logS: -2.59043  SlogP: -0.662516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602125  Sterimol/B1: 2.67588  Sterimol/B2: 3.60866  Sterimol/B3: 4.08421
  Sterimol/B4: 5.80049  Sterimol/L: 15.7694 
 
 Surface and Volume Properties
  Accessible surface: 499.58  Positive charged surface: 328.323  Negative charged surface: 171.257  Volume: 255.375
  Hydrophobic surface: 129.864  Hydrophilic surface: 369.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03257401
PUBCHEM-ZINC05395348