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PUBCHEM-ZINC00975727

 MMsINC code: MMs02747488
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1c(NC(=O)c2cc(ccc2)C)c(cc1C)C(O)=O
InChI:   InChI=1/C14H13NO3S/c1-8-4-3-5-10(6-8)12(16)15-13-11(14(17)18)7-9(2)19-13/h3-7H,1-2H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=52.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -4.07659  SlogP: 3.31544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658028  Sterimol/B1: 2.51225  Sterimol/B2: 2.51348  Sterimol/B3: 3.12442
  Sterimol/B4: 6.78333  Sterimol/L: 15.2105 
 
 Surface and Volume Properties
  Accessible surface: 495.206  Positive charged surface: 266.1  Negative charged surface: 229.106  Volume: 252.625
  Hydrophobic surface: 376.475  Hydrophilic surface: 118.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02747489
PUBCHEM-ZINC00975727