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


IBS-ZINC02361641

 MMsINC code: MMs01843380
Type: Neutral
Formula: C21H21N5O5S
SMILES:   S(CC(=O)N)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H21N5O5S/c1-25-18-17(19(29)24-20(25)30)26(21(23-18)32-11-16(22)28)9-13(27)10-31-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,13,27H,9-11H2,1H3,(H2,22,28)(H,24,29,30)/t13-/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)=39.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.495 g/mol  logS: -6.21608  SlogP: 1.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097895  Sterimol/B1: 4.14885  Sterimol/B2: 4.5518  Sterimol/B3: 5.9187
  Sterimol/B4: 9.26668  Sterimol/L: 18.3768 
 
 Surface and Volume Properties
  Accessible surface: 713.995  Positive charged surface: 450.926  Negative charged surface: 252.535  Volume: 399.5
  Hydrophobic surface: 422.607  Hydrophilic surface: 291.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.