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


PUBCHEM-ZINC04822576

 MMsINC code: MMs03175229
Type: Neutral
Formula: C11H15N7O3S
SMILES:   S=C(NC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)N
InChI:   InChI=1/C11H15N7O3S/c12-8-6-9(15-2-14-8)18(3-16-6)10-7(20)5(17-11(13)22)4(1-19)21-10/h2-5,7,10,19-20H,1H2,(H2,12,14,15)(H3,13,17,22)/t4-,5+,7-,10+/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)=94.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.353 g/mol  logS: -2.32007  SlogP: -2.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765758  Sterimol/B1: 2.45416  Sterimol/B2: 3.08722  Sterimol/B3: 5.20756
  Sterimol/B4: 6.45456  Sterimol/L: 15.0487 
 
 Surface and Volume Properties
  Accessible surface: 501.474  Positive charged surface: 345.584  Negative charged surface: 155.89  Volume: 265.625
  Hydrophobic surface: 118.388  Hydrophilic surface: 383.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.