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PUBCHEM-ZINC02018780

 MMsINC code: MMs02854405
Type: Neutral
Formula: C17H25NO3S
SMILES:   s1cccc1C(O)(C(OCCN(CC)CC)=O)C1CCC=C1
InChI:   InChI=1/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -2.73133  SlogP: 3.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967394  Sterimol/B1: 2.59041  Sterimol/B2: 3.30616  Sterimol/B3: 4.80759
  Sterimol/B4: 6.68776  Sterimol/L: 14.9364 
 
 Surface and Volume Properties
  Accessible surface: 566.562  Positive charged surface: 369.896  Negative charged surface: 196.666  Volume: 322.625
  Hydrophobic surface: 451.359  Hydrophilic surface: 115.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02854406
PUBCHEM-ZINC02018780