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ENAMINE-ZINC04205018

 MMsINC code: MMs01533499
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H17NO4S/c1-11-3-8-15(9-12(11)2)22(20,21)17-10-13-4-6-14(7-5-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.908  SlogP: 2.74654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958838  Sterimol/B1: 2.40821  Sterimol/B2: 3.80015  Sterimol/B3: 4.63007
  Sterimol/B4: 6.28426  Sterimol/L: 17.5232 
 
 Surface and Volume Properties
  Accessible surface: 560.67  Positive charged surface: 300.469  Negative charged surface: 260.201  Volume: 289.125
  Hydrophobic surface: 378.918  Hydrophilic surface: 181.752
 
 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


MMs01533500
ENAMINE-ZINC04205018