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NCID-ZINC04822929

 MMsINC code: MMs02409800
Type: Neutral
Formula: C13H11NO4S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C13H11NO4S/c14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h1-8H,14H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=61.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.03971  SlogP: 1.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147723  Sterimol/B1: 2.80624  Sterimol/B2: 3.11232  Sterimol/B3: 5.01939
  Sterimol/B4: 5.31885  Sterimol/L: 14.2459 
 
 Surface and Volume Properties
  Accessible surface: 468.858  Positive charged surface: 234.296  Negative charged surface: 234.562  Volume: 238
  Hydrophobic surface: 254.656  Hydrophilic surface: 214.202
 
 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


MMs02409801
NCID-ZINC04822929