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ENAMINE-ZINC03434032

 MMsINC code: MMs01439346
Type: Neutral
Formula: C22H27N3O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)Nc1ccc(N(C)C)cc1)C)=O
InChI:   InChI=1/C22H27N3O5S/c1-16(21(26)23-18-8-10-19(11-9-18)24(2)3)30-22(27)17-6-12-20(13-7-17)31(28,29)25-14-4-5-15-25/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.54 g/mol  logS: -4.4836  SlogP: 2.7211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383439  Sterimol/B1: 2.17712  Sterimol/B2: 2.30968  Sterimol/B3: 6.48818
  Sterimol/B4: 7.50521  Sterimol/L: 22.3697 
 
 Surface and Volume Properties
  Accessible surface: 752.567  Positive charged surface: 504.116  Negative charged surface: 248.452  Volume: 413.5
  Hydrophobic surface: 607.191  Hydrophilic surface: 145.376
 
 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.