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


NCID-ZINC05518175

 MMsINC code: MMs02469521
Type: Neutral
Formula: C20H33N3O4S
SMILES:   S(=O)(=O)(NC(CCC(=O)NCCCC)C(=O)NCCCC)c1ccc(cc1)C
InChI:   InChI=1/C20H33N3O4S/c1-4-6-14-21-19(24)13-12-18(20(25)22-15-7-5-2)23-28(26,27)17-10-8-16(3)9-11-17/h8-11,18,23H,4-7,12-15H2,1-3H3,(H,21,24)(H,22,25)/t18-/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)=17.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.567 g/mol  logS: -4.21401  SlogP: 2.25472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364792  Sterimol/B1: 3.24722  Sterimol/B2: 3.74901  Sterimol/B3: 6.12702
  Sterimol/B4: 7.68082  Sterimol/L: 20.7279 
 
 Surface and Volume Properties
  Accessible surface: 751.226  Positive charged surface: 522.737  Negative charged surface: 228.488  Volume: 405.125
  Hydrophobic surface: 563.297  Hydrophilic surface: 187.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.