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


NIH-ZINC04111541

 MMsINC code: MMs02532380
Type: Neutral
Formula: C20H27N3O6S
SMILES:   S(=O)(=O)(NCCC(=O)N1CC(CCC1)C(OCC)=O)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C20H27N3O6S/c1-2-29-20(26)15-4-3-11-23(13-15)19(25)9-10-21-30(27,28)16-6-7-17-14(12-16)5-8-18(24)22-17/h6-7,12,15,21H,2-5,8-11,13H2,1H3,(H,22,24)/t15-/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)=15.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.517 g/mol  logS: -2.48348  SlogP: 1.04137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615616  Sterimol/B1: 2.15103  Sterimol/B2: 3.90274  Sterimol/B3: 4.22822
  Sterimol/B4: 9.91376  Sterimol/L: 16.7702 
 
 Surface and Volume Properties
  Accessible surface: 722.819  Positive charged surface: 478.511  Negative charged surface: 244.308  Volume: 392.25
  Hydrophobic surface: 480.649  Hydrophilic surface: 242.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.