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NCID-ZINC01641840

 MMsINC code: MMs02283874
Type: Neutral
Formula: C16H21NO3S
SMILES:   s1cccc1C(O)(C(C)=C)C(OC1C2CCN(C1)CC2)=O
InChI:   InChI=1/C16H21NO3S/c1-11(2)16(19,14-4-3-9-21-14)15(18)20-13-10-17-7-5-12(13)6-8-17/h3-4,9,12-13,19H,1,5-8,10H2,2H3/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -2.55936  SlogP: 2.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154701  Sterimol/B1: 2.45109  Sterimol/B2: 3.03281  Sterimol/B3: 5.07533
  Sterimol/B4: 6.29711  Sterimol/L: 13.935 
 
 Surface and Volume Properties
  Accessible surface: 528.516  Positive charged surface: 350.323  Negative charged surface: 178.193  Volume: 294
  Hydrophobic surface: 457.59  Hydrophilic surface: 70.926
 
 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


MMs02283875
NCID-ZINC01641840