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ENAMINE-ZINC03334549

 MMsINC code: MMs01378910
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H24N2O4S/c24-21(22-20-10-4-6-16-5-1-2-9-19(16)20)17-7-3-8-18(15-17)28(25,26)23-11-13-27-14-12-23/h1-3,5,7-9,15,20H,4,6,10-14H2,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.40481  SlogP: 2.61037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570429  Sterimol/B1: 2.46935  Sterimol/B2: 2.69109  Sterimol/B3: 5.1581
  Sterimol/B4: 8.25367  Sterimol/L: 17.4095 
 
 Surface and Volume Properties
  Accessible surface: 643.964  Positive charged surface: 411.768  Negative charged surface: 232.196  Volume: 367
  Hydrophobic surface: 547.709  Hydrophilic surface: 96.255
 
 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.