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PUBCHEM-ZINC03752347

 MMsINC code: MMs03070182
Type: Neutral
Formula: C22H23NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCCCC1C(O)=O)c1ccccc1OC
InChI:   InChI=1/C22H23NO3S/c1-26-19-11-4-2-9-16(19)21(23-13-7-6-10-18(23)22(24)25)17-14-27-20-12-5-3-8-15(17)20/h2-5,8-9,11-12,14,18,21H,6-7,10,13H2,1H3,(H,24,25)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -5.32503  SlogP: 5.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30015  Sterimol/B1: 2.03469  Sterimol/B2: 3.56897  Sterimol/B3: 5.83878
  Sterimol/B4: 10.5824  Sterimol/L: 13.924 
 
 Surface and Volume Properties
  Accessible surface: 596.647  Positive charged surface: 369.827  Negative charged surface: 224.478  Volume: 358.75
  Hydrophobic surface: 527.618  Hydrophilic surface: 69.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.