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ENAMINE-ZINC00241045

 MMsINC code: MMs01227424
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)\C=C\c1ccccc1
InChI:   InChI=1/C15H13NO4S/c17-15(18)13-6-8-14(9-7-13)16-21(19,20)11-10-12-4-2-1-3-5-12/h1-11,16H,(H,17,18)/b11-10+

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Potential Energy
Epot(MMFF94)=51.13 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: 0.180874  Sterimol/B1: 3.32686  Sterimol/B2: 3.56431  Sterimol/B3: 4.43777
  Sterimol/B4: 7.74901  Sterimol/L: 12.8744 
 
 Surface and Volume Properties
  Accessible surface: 524.044  Positive charged surface: 263.453  Negative charged surface: 260.592  Volume: 266.875
  Hydrophobic surface: 341.473  Hydrophilic surface: 182.571
 
 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


MMs01227425
ENAMINE-ZINC00241045