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PUBCHEM-ZINC03642998

 MMsINC code: MMs03032066
Type: Neutral
Formula: C20H23NO3S
SMILES:   s1cccc1C(O)(C(OCC#CCN(CC)CC)=O)c1ccccc1
InChI:   InChI=1/C20H23NO3S/c1-3-21(4-2)14-8-9-15-24-19(22)20(23,18-13-10-16-25-18)17-11-6-5-7-12-17/h5-7,10-13,16,23H,3-4,14-15H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -4.61919  SlogP: 3.18391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873963  Sterimol/B1: 3.30049  Sterimol/B2: 5.02416  Sterimol/B3: 5.06964
  Sterimol/B4: 5.23955  Sterimol/L: 18.4816 
 
 Surface and Volume Properties
  Accessible surface: 654.969  Positive charged surface: 389.225  Negative charged surface: 265.743  Volume: 354.75
  Hydrophobic surface: 515.071  Hydrophilic surface: 139.898
 
 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


MMs03032067
PUBCHEM-ZINC03642998