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ENAMINE-ZINC03230724

 MMsINC code: MMs01318909
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)N1CCCCC1CO
InChI:   InChI=1/C21H24N2O4S/c24-15-18-8-3-4-12-22(18)21(25)17-7-5-9-19(14-17)28(26,27)23-13-11-16-6-1-2-10-20(16)23/h1-2,5-7,9-10,14,18,24H,3-4,8,11-13,15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -3.89792  SlogP: 2.42497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186329  Sterimol/B1: 2.52501  Sterimol/B2: 4.17662  Sterimol/B3: 5.36536
  Sterimol/B4: 9.24528  Sterimol/L: 14.4293 
 
 Surface and Volume Properties
  Accessible surface: 632.645  Positive charged surface: 411.711  Negative charged surface: 220.935  Volume: 363.875
  Hydrophobic surface: 521.075  Hydrophilic surface: 111.57
 
 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.