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


IBS-ZINC02111300

 MMsINC code: MMs01787591
Type: Neutral
Formula: C21H31N3O6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)N1CCC(CC1)C(=O)N(CC(O)=O)C)c1ccc(cc1
)C
InChI:   InChI=1/C21H31N3O6S/c1-14(2)19(22-31(29,30)17-7-5-15(3)6-8-17)21(28)24-11-9-16(10-12-24)20(27)23(4)13-18(25)26/h5-8,14,16,19,22H,9-13H2,1-4H3,(H,25,26)/t19-/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)=65.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.56 g/mol  logS: -2.86539  SlogP: 1.07952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175884  Sterimol/B1: 2.37893  Sterimol/B2: 4.22247  Sterimol/B3: 4.62855
  Sterimol/B4: 9.76072  Sterimol/L: 15.0973 
 
 Surface and Volume Properties
  Accessible surface: 664.873  Positive charged surface: 435.523  Negative charged surface: 229.35  Volume: 418.75
  Hydrophobic surface: 441.386  Hydrophilic surface: 223.487
 
 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


MMs01787592
IBS-ZINC02111300