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CHEMDIV-ZINC00182826

 MMsINC code: MMs00836447
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C15H15NO4S/c1-12-6-5-7-13(10-12)16(11-15(17)18)21(19,20)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=74.2955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.59206  SlogP: 2.27492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909394  Sterimol/B1: 2.28623  Sterimol/B2: 4.2257  Sterimol/B3: 4.94451
  Sterimol/B4: 6.83515  Sterimol/L: 13.7202 
 
 Surface and Volume Properties
  Accessible surface: 503.791  Positive charged surface: 259.973  Negative charged surface: 243.819  Volume: 271.75
  Hydrophobic surface: 362.547  Hydrophilic surface: 141.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00836448
CHEMDIV-ZINC00182826