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


PUBCHEM-ZINC04005204

 MMsINC code: MMs03086784
Type: Neutral
Formula: C21H30N4O5S2
SMILES:   S(CC(=O)N1CCC(CC1)C(OCC)=O)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
InChI:   InChI=1/C21H30N4O5S2/c1-3-5-10-25-18-7-6-16(32(22,28)29)13-17(18)23-21(25)31-14-19(26)24-11-8-15(9-12-24)20(27)30-4-2/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H2,22,28,29)

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)=18.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.626 g/mol  logS: -5.70336  SlogP: 2.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289847  Sterimol/B1: 2.31287  Sterimol/B2: 3.02715  Sterimol/B3: 3.87431
  Sterimol/B4: 12.6634  Sterimol/L: 19.6762 
 
 Surface and Volume Properties
  Accessible surface: 800.85  Positive charged surface: 536.697  Negative charged surface: 264.153  Volume: 436
  Hydrophobic surface: 512.351  Hydrophilic surface: 288.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03086785
PUBCHEM-ZINC04005204