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PUBCHEM-ZINC05284302

 MMsINC code: MMs03232367
Type: Neutral
Formula: C21H23ClO3S
SMILES:   Clc1ccc(cc1)CSC(CC(=O)c1ccc(cc1)C(C)(C)C)C(O)=O
InChI:   InChI=1/C21H23ClO3S/c1-21(2,3)16-8-6-15(7-9-16)18(23)12-19(20(24)25)26-13-14-4-10-17(22)11-5-14/h4-11,19H,12-13H2,1-3H3,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.931 g/mol  logS: -7.0812  SlogP: 5.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536562  Sterimol/B1: 2.27786  Sterimol/B2: 4.89533  Sterimol/B3: 5.00646
  Sterimol/B4: 6.45883  Sterimol/L: 19.1044 
 
 Surface and Volume Properties
  Accessible surface: 670.113  Positive charged surface: 355.915  Negative charged surface: 314.198  Volume: 373.75
  Hydrophobic surface: 491.399  Hydrophilic surface: 178.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03232368
PUBCHEM-ZINC05284302