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PUBCHEM-ZINC03622798

 MMsINC code: MMs03024795
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(NCC(CC(O)=O)c1ccccc1)c1ccc(C)c(C)c1C
InChI:   InChI=1/C19H23NO4S/c1-13-9-10-18(15(3)14(13)2)25(23,24)20-12-17(11-19(21)22)16-7-5-4-6-8-16/h4-10,17,20H,11-12H2,1-3H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -3.91286  SlogP: 3.14866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169965  Sterimol/B1: 2.97733  Sterimol/B2: 3.00539  Sterimol/B3: 6.30615
  Sterimol/B4: 6.78094  Sterimol/L: 14.9366 
 
 Surface and Volume Properties
  Accessible surface: 600.329  Positive charged surface: 338.191  Negative charged surface: 262.138  Volume: 338.75
  Hydrophobic surface: 447.065  Hydrophilic surface: 153.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03024796
PUBCHEM-ZINC03622798