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


IFLAB-ZINC04554154

 MMsINC code: MMs02059015
Type: Neutral
Formula: C19H29N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H29N3O4S/c1-14(2)21-19(24)18(23)20-12-11-16-6-4-5-13-22(16)27(25,26)17-9-7-15(3)8-10-17/h7-10,14,16H,4-6,11-13H2,1-3H3,(H,20,23)(H,21,24)/t16-/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)=80.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.524 g/mol  logS: -3.72784  SlogP: 1.56912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059888  Sterimol/B1: 2.23939  Sterimol/B2: 2.55267  Sterimol/B3: 4.94487
  Sterimol/B4: 11.6841  Sterimol/L: 16.6398 
 
 Surface and Volume Properties
  Accessible surface: 680.2  Positive charged surface: 441.281  Negative charged surface: 238.92  Volume: 375.625
  Hydrophobic surface: 499.474  Hydrophilic surface: 180.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.