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IFLAB-ZINC04569366

 MMsINC code: MMs02059733
Type: Neutral
Formula: C19H22N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O3S/c1-15-9-11-18(12-10-15)25(23,24)21-13-5-8-17(21)14-20-19(22)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.26521  SlogP: 2.57812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650438  Sterimol/B1: 2.17317  Sterimol/B2: 2.66329  Sterimol/B3: 5.2515
  Sterimol/B4: 9.84578  Sterimol/L: 16.2542 
 
 Surface and Volume Properties
  Accessible surface: 606.541  Positive charged surface: 354.245  Negative charged surface: 252.296  Volume: 338
  Hydrophobic surface: 519.044  Hydrophilic surface: 87.497
 
 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.