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MAYBRIDGE-ZINC04381429

 MMsINC code: MMs02173010
Type: Neutral
Formula: C19H17NO4S
SMILES:   S(C1CC(=O)N(C1=O)c1cc(cc(c1)C)C)c1ccccc1C(O)=O
InChI:   InChI=1/C19H17NO4S/c1-11-7-12(2)9-13(8-11)20-17(21)10-16(18(20)22)25-15-6-4-3-5-14(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -5.63203  SlogP: 3.42584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161208  Sterimol/B1: 2.48481  Sterimol/B2: 2.49776  Sterimol/B3: 6.76658
  Sterimol/B4: 7.21502  Sterimol/L: 14.924 
 
 Surface and Volume Properties
  Accessible surface: 586.686  Positive charged surface: 334.342  Negative charged surface: 252.344  Volume: 322
  Hydrophobic surface: 421.357  Hydrophilic surface: 165.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02173011
MAYBRIDGE-ZINC04381429