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ASINEX-ZINC00197606

 MMsINC code: MMs00090530
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)\C=C\C(O)=O)c1ccccc1
InChI:   InChI=1/C15H13NO4S/c17-15(18)10-9-12-5-4-6-13(11-12)16-21(19,20)14-7-2-1-3-8-14/h1-11,16H,(H,17,18)/b10-9+

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Potential Energy
Epot(MMFF94)=41.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -3.52194  SlogP: 2.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156157  Sterimol/B1: 2.48627  Sterimol/B2: 3.29448  Sterimol/B3: 4.57382
  Sterimol/B4: 6.91049  Sterimol/L: 14.2198 
 
 Surface and Volume Properties
  Accessible surface: 512.804  Positive charged surface: 247.394  Negative charged surface: 265.41  Volume: 268.5
  Hydrophobic surface: 331.205  Hydrophilic surface: 181.599
 
 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


MMs00090531
ASINEX-ZINC00197606