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PUBCHEM-ZINC03739574

 MMsINC code: MMs03065861
Type: Neutral
Formula: C19H22N2O2S
SMILES:   s1cc(cc1-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN)C
InChI:   InChI=1/C19H22N2O2S/c1-12-8-17(24-11-12)19-14(4-2-3-7-20)15-9-13(10-18(22)23)5-6-16(15)21-19/h5-6,8-9,11,21H,2-4,7,10,20H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -4.01378  SlogP: 4.11326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516161  Sterimol/B1: 2.92886  Sterimol/B2: 3.01664  Sterimol/B3: 3.38563
  Sterimol/B4: 10.3281  Sterimol/L: 16.7647 
 
 Surface and Volume Properties
  Accessible surface: 618.763  Positive charged surface: 404.771  Negative charged surface: 209.474  Volume: 334.25
  Hydrophobic surface: 438.469  Hydrophilic surface: 180.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.