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CHEMBRIDGE-ZINC04070869

 MMsINC code: MMs00761215
Type: Neutral
Formula: C18H17NO4S
SMILES:   S(CCCN1C(=O)c2c3c(cccc3ccc2)C1=O)CCC(O)=O
InChI:   InChI=1/C18H17NO4S/c20-15(21)8-11-24-10-3-9-19-17(22)13-6-1-4-12-5-2-7-14(16(12)13)18(19)23/h1-2,4-7H,3,8-11H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=38.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -4.88402  SlogP: 3.0338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343426  Sterimol/B1: 2.43981  Sterimol/B2: 2.70826  Sterimol/B3: 3.92511
  Sterimol/B4: 7.23976  Sterimol/L: 19.4136 
 
 Surface and Volume Properties
  Accessible surface: 590.772  Positive charged surface: 342.845  Negative charged surface: 236.856  Volume: 310.875
  Hydrophobic surface: 399.2  Hydrophilic surface: 191.572
 
 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


MMs00761216
CHEMBRIDGE-ZINC04070869