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PUBCHEM-ZINC04598716

 MMsINC code: MMs03139612
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1cccc1CNC(=O)CCC(=O)N1CCCCCC1
InChI:   InChI=1/C15H22N2O2S/c18-14(16-12-13-6-5-11-20-13)7-8-15(19)17-9-3-1-2-4-10-17/h5-6,11H,1-4,7-10,12H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -2.12402  SlogP: 2.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540633  Sterimol/B1: 2.76464  Sterimol/B2: 3.33803  Sterimol/B3: 4.491
  Sterimol/B4: 4.7661  Sterimol/L: 17.7633 
 
 Surface and Volume Properties
  Accessible surface: 558.235  Positive charged surface: 371.154  Negative charged surface: 187.081  Volume: 288.875
  Hydrophobic surface: 479.944  Hydrophilic surface: 78.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.