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OTAVA-ZINC05234955

 MMsINC code: MMs02589793
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17NO4S/c1-11(2)12-5-9-15(10-6-12)22(20,21)17-14-7-3-13(4-8-14)16(18)19/h3-11,17H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.52048  SlogP: 3.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101293  Sterimol/B1: 2.82372  Sterimol/B2: 4.23326  Sterimol/B3: 4.59501
  Sterimol/B4: 6.41144  Sterimol/L: 14.8438 
 
 Surface and Volume Properties
  Accessible surface: 542.149  Positive charged surface: 311.641  Negative charged surface: 230.508  Volume: 289.375
  Hydrophobic surface: 319.73  Hydrophilic surface: 222.419
 
 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


MMs02589794
OTAVA-ZINC05234955