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IFLAB-ZINC04569085

 MMsINC code: MMs02059607
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C20H24N2O3S/c1-15-10-11-17(13-16(15)2)20(23)21-14-18-7-6-12-22(18)26(24,25)19-8-4-3-5-9-19/h3-5,8-11,13,18H,6-7,12,14H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.73913  SlogP: 2.88654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800646  Sterimol/B1: 2.71104  Sterimol/B2: 4.35004  Sterimol/B3: 5.43692
  Sterimol/B4: 6.05428  Sterimol/L: 18.6684 
 
 Surface and Volume Properties
  Accessible surface: 638.911  Positive charged surface: 373.779  Negative charged surface: 265.133  Volume: 354.875
  Hydrophobic surface: 549.122  Hydrophilic surface: 89.789
 
 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.