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CHEMDIV-ZINC06766675

 MMsINC code: MMs01016769
Type: Neutral
Formula: C23H22N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22N2O3S/c1-17(18-8-4-2-5-9-18)24-23(26)20-12-13-22-19(16-20)14-15-25(22)29(27,28)21-10-6-3-7-11-21/h2-13,16-17H,14-15H2,1H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.54741  SlogP: 4.02447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573694  Sterimol/B1: 3.63112  Sterimol/B2: 3.69895  Sterimol/B3: 4.08811
  Sterimol/B4: 7.5878  Sterimol/L: 17.6601 
 
 Surface and Volume Properties
  Accessible surface: 670.635  Positive charged surface: 363.632  Negative charged surface: 307.003  Volume: 383.25
  Hydrophobic surface: 563.501  Hydrophilic surface: 107.134
 
 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.