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CHEMSTAR-ZINC04572004

 MMsINC code: MMs01119968
Type: Neutral
Formula: C21H23NO4S
SMILES:   S1CC(NC1c1ccc(OC(=O)c2ccc(cc2)C(C)(C)C)cc1)C(O)=O
InChI:   InChI=1/C21H23NO4S/c1-21(2,3)15-8-4-14(5-9-15)20(25)26-16-10-6-13(7-11-16)18-22-17(12-27-18)19(23)24/h4-11,17-18,22H,12H2,1-3H3,(H,23,24)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.484 g/mol  logS: -6.27631  SlogP: 4.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411681  Sterimol/B1: 2.56057  Sterimol/B2: 3.7892  Sterimol/B3: 3.80903
  Sterimol/B4: 6.11969  Sterimol/L: 20.6583 
 
 Surface and Volume Properties
  Accessible surface: 659.688  Positive charged surface: 383.675  Negative charged surface: 276.012  Volume: 364.125
  Hydrophobic surface: 429.701  Hydrophilic surface: 229.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01119969
CHEMSTAR-ZINC04572004