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MAYBRIDGE-ZINC01039008

 MMsINC code: MMs02153028
Type: Neutral
Formula: C19H15NO4S
SMILES:   S(=O)(c1ccccc1C(=O)NC)c1c2c(cccc2C(O)=O)ccc1
InChI:   InChI=1/C19H15NO4S/c1-20-18(21)13-8-2-3-10-15(13)25(24)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=126.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.49232  SlogP: 3.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280117  Sterimol/B1: 2.12751  Sterimol/B2: 3.45843  Sterimol/B3: 6.46545
  Sterimol/B4: 8.4814  Sterimol/L: 14.1306 
 
 Surface and Volume Properties
  Accessible surface: 544.448  Positive charged surface: 325.004  Negative charged surface: 211.105  Volume: 311.875
  Hydrophobic surface: 432.53  Hydrophilic surface: 111.918
 
 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


MMs02153029
MAYBRIDGE-ZINC01039008