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ENAMINE-ZINC03203414

 MMsINC code: MMs01305088
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)c1n2c(cc1C)C=CC=C2
InChI:   InChI=1/C22H24N2O4S/c1-15-11-19-8-4-5-10-24(19)21(15)22(25)18-7-6-9-20(12-18)29(26,27)23-13-16(2)28-17(3)14-23/h4-12,16-17H,13-14H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.02148  SlogP: 3.32292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103172  Sterimol/B1: 2.27217  Sterimol/B2: 2.58213  Sterimol/B3: 6.2798
  Sterimol/B4: 7.79704  Sterimol/L: 17.7924 
 
 Surface and Volume Properties
  Accessible surface: 667.961  Positive charged surface: 380.996  Negative charged surface: 286.965  Volume: 384
  Hydrophobic surface: 534.819  Hydrophilic surface: 133.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.