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


PUBCHEM-ZINC06095753

 MMsINC code: MMs03541827
Type: Ionized
Formula: C18H17N4O5S-
SMILES:   S(CC(=O)c1ccccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C18H17N4O5S/c23-6-12-14(25)15(26)18(27-12)22-9-21-13-16(22)19-8-20-17(13)28-7-11(24)10-4-2-1-3-5-10/h1-5,8-9,12,14-15,18,23,25H,6-7H2/q-1/t12-,14-,15-,18-/m1/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)=85.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.423 g/mol  logS: -4.43397  SlogP: 0.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212893  Sterimol/B1: 3.15496  Sterimol/B2: 3.75606  Sterimol/B3: 3.91806
  Sterimol/B4: 4.75682  Sterimol/L: 20.284 
 
 Surface and Volume Properties
  Accessible surface: 638.143  Positive charged surface: 375.926  Negative charged surface: 262.218  Volume: 344.875
  Hydrophobic surface: 368.171  Hydrophilic surface: 269.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  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:  
   
Parent related molecule:


MMs03541826
PUBCHEM-ZINC06095753