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PUBCHEM-ZINC06484029

 MMsINC code: MMs03760302
Type: Neutral
Formula: C22H23NO3S
SMILES:   S(Cc1c2c(cccc2)c(c2c1cccc2)C)CCC(NC(=O)C)C(O)=O
InChI:   InChI=1/C22H23NO3S/c1-14-16-7-3-5-9-18(16)20(19-10-6-4-8-17(14)19)13-27-12-11-21(22(25)26)23-15(2)24/h3-10,21H,11-13H2,1-2H3,(H,23,24)(H,25,26)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=100.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -6.95754  SlogP: 4.78042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613611  Sterimol/B1: 3.67791  Sterimol/B2: 4.25388  Sterimol/B3: 5.82203
  Sterimol/B4: 6.21005  Sterimol/L: 16.8459 
 
 Surface and Volume Properties
  Accessible surface: 660.062  Positive charged surface: 368.735  Negative charged surface: 271.457  Volume: 369.5
  Hydrophobic surface: 500.149  Hydrophilic surface: 159.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03760303
PUBCHEM-ZINC06484029