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CHEMBRIDGE-ZINC04845787

 MMsINC code: MMs00802207
Type: Neutral
Formula: C23H21NO4S
SMILES:   S(CCC(N1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O)C(O)=O)C
InChI:   InChI=1/C23H21NO4S/c1-29-11-10-16(23(27)28)24-21(25)19-17-12-6-2-3-7-13(12)18(20(19)22(24)26)15-9-5-4-8-14(15)17/h2-9,16-20H,10-11H2,1H3,(H,27,28)/t16-,17-,18+,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=155.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -4.54838  SlogP: 3.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169648  Sterimol/B1: 3.30111  Sterimol/B2: 4.05262  Sterimol/B3: 4.7188
  Sterimol/B4: 9.19504  Sterimol/L: 14.6367 
 
 Surface and Volume Properties
  Accessible surface: 611.716  Positive charged surface: 338.534  Negative charged surface: 273.182  Volume: 370
  Hydrophobic surface: 436.619  Hydrophilic surface: 175.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00802208
CHEMBRIDGE-ZINC04845787