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PUBCHEM-ZINC05919427

 MMsINC code: MMs03443578
Type: Neutral
Formula: C14H15NO4S
SMILES:   S(=O)(=O)(NC(C(OC)=O)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H15NO4S/c1-10(14(16)19-2)15-20(17,18)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,15H,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=37.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.83612  SlogP: 1.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203478  Sterimol/B1: 2.56115  Sterimol/B2: 4.72307  Sterimol/B3: 5.65243
  Sterimol/B4: 5.97999  Sterimol/L: 13.1452 
 
 Surface and Volume Properties
  Accessible surface: 508.518  Positive charged surface: 289.216  Negative charged surface: 209.046  Volume: 264.625
  Hydrophobic surface: 382.147  Hydrophilic surface: 126.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.