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PUBCHEM-ZINC05284302

 MMsINC code: MMs03232368
Type: Ionized
Formula: C21H22ClO3S-
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)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.923 g/mol  logS: -7.34165  SlogP: 4.5286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597787  Sterimol/B1: 2.91327  Sterimol/B2: 4.86108  Sterimol/B3: 5.38135
  Sterimol/B4: 6.38056  Sterimol/L: 18.8329 
 
 Surface and Volume Properties
  Accessible surface: 668.125  Positive charged surface: 337.055  Negative charged surface: 331.07  Volume: 371.5
  Hydrophobic surface: 496.535  Hydrophilic surface: 171.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03232367
PUBCHEM-ZINC05284302