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


IFLAB-ZINC04569342

 MMsINC code: MMs02059716
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H25N3O4S/c1-12(2)19-17(22)16(21)18-11-14-5-4-10-20(14)25(23,24)15-8-6-13(3)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,22)/t14-/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)=56.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -3.3243  SlogP: 0.78892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717814  Sterimol/B1: 3.45597  Sterimol/B2: 3.67656  Sterimol/B3: 4.18541
  Sterimol/B4: 6.00754  Sterimol/L: 19.0135 
 
 Surface and Volume Properties
  Accessible surface: 635.913  Positive charged surface: 402.989  Negative charged surface: 232.924  Volume: 343.5
  Hydrophobic surface: 467.942  Hydrophilic surface: 167.971
 
 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.