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CHEMDIV-ZINC06045631

 MMsINC code: MMs00997899
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1Nc1ccccc1C(O)=O)c1ccccc1
InChI:   InChI=1/C19H22N2O4S/c22-19(23)15-10-4-5-11-16(15)20-17-12-6-7-13-18(17)21-26(24,25)14-8-2-1-3-9-14/h1-5,8-11,17-18,20-21H,6-7,12-13H2,(H,22,23)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.73898  SlogP: 3.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11931  Sterimol/B1: 3.72904  Sterimol/B2: 3.73749  Sterimol/B3: 4.44522
  Sterimol/B4: 5.97553  Sterimol/L: 16.6201 
 
 Surface and Volume Properties
  Accessible surface: 591.416  Positive charged surface: 346.299  Negative charged surface: 245.117  Volume: 340.5
  Hydrophobic surface: 441.883  Hydrophilic surface: 149.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00997900
CHEMDIV-ZINC06045631