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IFLAB-ZINC02690489

 MMsINC code: MMs01993835
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC1(CCCC1)CC(=O)NC1CCCCCC1
InChI:   InChI=1/C22H31N3O3S/c26-21(23-17-9-3-1-2-4-10-17)16-22(13-7-8-14-22)15-20-24-18-11-5-6-12-19(18)29(27,28)25-20/h5-6,11-12,17H,1-4,7-10,13-16H2,(H,23,26)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -6.16657  SlogP: 4.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130226  Sterimol/B1: 2.49309  Sterimol/B2: 3.20545  Sterimol/B3: 6.92358
  Sterimol/B4: 8.83852  Sterimol/L: 16.0217 
 
 Surface and Volume Properties
  Accessible surface: 667.473  Positive charged surface: 442.029  Negative charged surface: 225.444  Volume: 393.75
  Hydrophobic surface: 545.915  Hydrophilic surface: 121.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.