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CHEMDIV-ZINC07005191

 MMsINC code: MMs01070657
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(=O)(=O)(NC1CCCc2c1cccc2)c1cc(ccc1C)-c1onc(C)c1C
InChI:   InChI=1/C22H24N2O3S/c1-14-11-12-18(22-15(2)16(3)23-27-22)13-21(14)28(25,26)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-13,20,24H,6,8,10H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.56748  SlogP: 4.71823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157127  Sterimol/B1: 2.51546  Sterimol/B2: 3.89212  Sterimol/B3: 5.6631
  Sterimol/B4: 8.56072  Sterimol/L: 16.3044 
 
 Surface and Volume Properties
  Accessible surface: 634.221  Positive charged surface: 355.73  Negative charged surface: 278.491  Volume: 374.5
  Hydrophobic surface: 547.571  Hydrophilic surface: 86.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.