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ENAMINE-ZINC02619131

 MMsINC code: MMs01254212
Type: Neutral
Formula: C15H13NO5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H13NO5S/c1-10(17)11-4-8-14(9-5-11)22(20,21)16-13-6-2-12(3-7-13)15(18)19/h2-9,16H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.337 g/mol  logS: -3.32839  SlogP: 2.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102584  Sterimol/B1: 3.12449  Sterimol/B2: 3.32861  Sterimol/B3: 3.97289
  Sterimol/B4: 7.31884  Sterimol/L: 14.6273 
 
 Surface and Volume Properties
  Accessible surface: 523.498  Positive charged surface: 270.736  Negative charged surface: 252.762  Volume: 276
  Hydrophobic surface: 301.042  Hydrophilic surface: 222.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01254213
ENAMINE-ZINC02619131