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ENAMINE-ZINC05034819

 MMsINC code: MMs01577956
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C15H15NO4S/c1-10-3-8-14(11(2)9-10)21(19,20)16-13-6-4-12(5-7-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.65051  SlogP: 2.80244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120312  Sterimol/B1: 2.60846  Sterimol/B2: 3.40087  Sterimol/B3: 4.68419
  Sterimol/B4: 7.58129  Sterimol/L: 13.8309 
 
 Surface and Volume Properties
  Accessible surface: 506.422  Positive charged surface: 270.377  Negative charged surface: 236.045  Volume: 270
  Hydrophobic surface: 332.287  Hydrophilic surface: 174.135
 
 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


MMs01577957
ENAMINE-ZINC05034819