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KEYORGANICS-ZINC04089503

 MMsINC code: MMs02121938
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C18H21NO4S/c1-13(2)14-8-10-15(11-9-14)17(12-18(20)21)19-24(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.37288  SlogP: 3.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172061  Sterimol/B1: 4.04258  Sterimol/B2: 4.92145  Sterimol/B3: 5.4009
  Sterimol/B4: 6.63067  Sterimol/L: 14.0941 
 
 Surface and Volume Properties
  Accessible surface: 589.271  Positive charged surface: 335.826  Negative charged surface: 253.445  Volume: 325.625
  Hydrophobic surface: 394.957  Hydrophilic surface: 194.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02121939
KEYORGANICS-ZINC04089503