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ENAMINE-ZINC04924888

 MMsINC code: MMs01564949
Type: Neutral
Formula: C22H25NO3S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OC(C(=O)NCCC=1CCCCC=1)C)=O
InChI:   InChI=1/C22H25NO3S2/c1-16(21(24)23-12-11-17-7-3-2-4-8-17)26-22(25)19(20-10-6-14-28-20)15-18-9-5-13-27-18/h5-7,9-10,13-16H,2-4,8,11-12H2,1H3,(H,23,24)/b19-15+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -6.13039  SlogP: 5.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482755  Sterimol/B1: 2.13693  Sterimol/B2: 2.51269  Sterimol/B3: 5.76784
  Sterimol/B4: 7.88068  Sterimol/L: 21.3362 
 
 Surface and Volume Properties
  Accessible surface: 716.912  Positive charged surface: 437.165  Negative charged surface: 279.748  Volume: 397.125
  Hydrophobic surface: 619.22  Hydrophilic surface: 97.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.