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


ENAMINE-ZINC06581734

 MMsINC code: MMs01677008
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NC2CCCC2)c2c1cccc2
InChI:   InChI=1/C18H23N3O3S/c22-18(19-14-5-1-2-6-14)13-9-11-21(12-10-13)17-15-7-3-4-8-16(15)25(23,24)20-17/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,22)

Download   format file 
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)=58.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -3.35859  SlogP: 1.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464583  Sterimol/B1: 2.42747  Sterimol/B2: 3.31174  Sterimol/B3: 3.92485
  Sterimol/B4: 7.29128  Sterimol/L: 17.073 
 
 Surface and Volume Properties
  Accessible surface: 591.394  Positive charged surface: 376.998  Negative charged surface: 214.396  Volume: 329
  Hydrophobic surface: 444.29  Hydrophilic surface: 147.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.