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ENAMINE-ZINC03223821

 MMsINC code: MMs01314960
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(ccc1C)C(C)(C)C
InChI:   InChI=1/C18H21NO4S/c1-12-8-9-14(18(2,3)4)11-16(12)24(22,23)19-15-7-5-6-13(10-15)17(20)21/h5-11,19H,1-4H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=73.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.19617  SlogP: 3.79152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267042  Sterimol/B1: 2.15076  Sterimol/B2: 3.27826  Sterimol/B3: 5.61456
  Sterimol/B4: 8.01624  Sterimol/L: 12.9928 
 
 Surface and Volume Properties
  Accessible surface: 558.376  Positive charged surface: 313.876  Negative charged surface: 244.5  Volume: 322
  Hydrophobic surface: 340.702  Hydrophilic surface: 217.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01314961
ENAMINE-ZINC03223821