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PUBCHEM-ZINC06488688

 MMsINC code: MMs03763431
Type: Neutral
Formula: C24H22N2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(cc2)C)C(=O)/C/1=C/c1ccc(
O)cc1
InChI:   InChI=1/C24H22N2O4S/c1-4-30-23(29)20-15(3)25-24-26(21(20)17-9-5-14(2)6-10-17)22(28)19(31-24)13-16-7-11-18(27)12-8-16/h5-13,21,27H,4H2,1-3H3/b19-13+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.516 g/mol  logS: -6.43185  SlogP: 4.66042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184489  Sterimol/B1: 2.44219  Sterimol/B2: 4.04745  Sterimol/B3: 6.91576
  Sterimol/B4: 8.11853  Sterimol/L: 15.22 
 
 Surface and Volume Properties
  Accessible surface: 685.433  Positive charged surface: 415.067  Negative charged surface: 270.366  Volume: 402.625
  Hydrophobic surface: 518.151  Hydrophilic surface: 167.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.