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COMGENEX-ZINC04383040

 MMsINC code: MMs01136150
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1ncc(n1CCc1ccccc1)CO
InChI:   InChI=1/C21H22N2O2S/c1-16-7-9-18(10-8-16)20(25)15-26-21-22-13-19(14-24)23(21)12-11-17-5-3-2-4-6-17/h2-10,13,24H,11-12,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=64.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.83273  SlogP: 4.43429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123562  Sterimol/B1: 2.52323  Sterimol/B2: 2.99592  Sterimol/B3: 5.81963
  Sterimol/B4: 6.90101  Sterimol/L: 19.8074 
 
 Surface and Volume Properties
  Accessible surface: 665.849  Positive charged surface: 406.557  Negative charged surface: 259.292  Volume: 360.375
  Hydrophobic surface: 532.21  Hydrophilic surface: 133.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.