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PUBCHEM-ZINC01361098

 MMsINC code: MMs02799555
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)N1CCOCC1
InChI:   InChI=1/C18H18N2O2S/c21-18(19-7-9-22-10-8-19)16-12-17-15(6-11-23-17)20(16)13-14-4-2-1-3-5-14/h1-6,11-12H,7-10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -3.44378  SlogP: 3.4899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164517  Sterimol/B1: 2.30035  Sterimol/B2: 3.06544  Sterimol/B3: 4.97671
  Sterimol/B4: 9.7024  Sterimol/L: 12.6888 
 
 Surface and Volume Properties
  Accessible surface: 533.254  Positive charged surface: 321.767  Negative charged surface: 211.487  Volume: 306
  Hydrophobic surface: 485.189  Hydrophilic surface: 48.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.