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PUBCHEM-ZINC00461305

 MMsINC code: MMs02687257
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1ccc(C)c(C)c1C
InChI:   InChI=1/C16H17NO4S/c1-10-7-8-15(12(3)11(10)2)22(20,21)17-14-6-4-5-13(9-14)16(18)19/h4-9,17H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=62.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.12443  SlogP: 3.11086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320177  Sterimol/B1: 3.02047  Sterimol/B2: 3.4829  Sterimol/B3: 5.71494
  Sterimol/B4: 6.98056  Sterimol/L: 12.2251 
 
 Surface and Volume Properties
  Accessible surface: 516.514  Positive charged surface: 281.719  Negative charged surface: 234.795  Volume: 285.75
  Hydrophobic surface: 348.67  Hydrophilic surface: 167.844
 
 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


MMs02687258
PUBCHEM-ZINC00461305