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ENAMINE-ZINC00241457

 MMsINC code: MMs01227433
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)\C=C\c1ccccc1
InChI:   InChI=1/C15H13NO4S/c17-15(18)13-7-4-8-14(11-13)16-21(19,20)10-9-12-5-2-1-3-6-12/h1-11,16H,(H,17,18)/b10-9+

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Potential Energy
Epot(MMFF94)=49.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -3.23273  SlogP: 2.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113668  Sterimol/B1: 3.07438  Sterimol/B2: 3.71262  Sterimol/B3: 4.42614
  Sterimol/B4: 7.32517  Sterimol/L: 14.2717 
 
 Surface and Volume Properties
  Accessible surface: 530.602  Positive charged surface: 259.6  Negative charged surface: 271.002  Volume: 268.75
  Hydrophobic surface: 349.426  Hydrophilic surface: 181.176
 
 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


MMs01227434
ENAMINE-ZINC00241457