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CHEMBRIDGE-ZINC04918261

 MMsINC code: MMs00811640
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccc(OCCC)cc1
InChI:   InChI=1/C22H24N2O3S/c1-3-13-26-18-11-9-17(10-12-18)20-19(15(2)23-22(28)24-20)21(25)27-14-16-7-5-4-6-8-16/h4-12,20H,3,13-14H2,1-2H3,(H2,23,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.08146  SlogP: 4.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138874  Sterimol/B1: 3.22183  Sterimol/B2: 5.24454  Sterimol/B3: 5.25052
  Sterimol/B4: 9.42447  Sterimol/L: 15.6823 
 
 Surface and Volume Properties
  Accessible surface: 665.778  Positive charged surface: 400.413  Negative charged surface: 265.366  Volume: 382.75
  Hydrophobic surface: 491.804  Hydrophilic surface: 173.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.