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PUBCHEM-ZINC06351437

 MMsINC code: MMs03681476
Type: Neutral
Formula: C22H23NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H23NO3S/c1-2-26-16-11-9-15(10-12-16)21(23-13-5-7-19(23)22(24)25)18-14-27-20-8-4-3-6-17(18)20/h3-4,6,8-12,14,19,21H,2,5,7,13H2,1H3,(H,24,25)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -5.45047  SlogP: 5.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167503  Sterimol/B1: 4.38796  Sterimol/B2: 4.40796  Sterimol/B3: 5.59947
  Sterimol/B4: 7.31545  Sterimol/L: 14.3093 
 
 Surface and Volume Properties
  Accessible surface: 621.563  Positive charged surface: 383.039  Negative charged surface: 234.702  Volume: 365.5
  Hydrophobic surface: 527.375  Hydrophilic surface: 94.188
 
 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.