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PUBCHEM-ZINC05720356

 MMsINC code: MMs03358120
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1cccc1C(N1CCOCC1)c1cc(OC)ccc1O
InChI:   InChI=1/C16H19NO3S/c1-19-12-4-5-14(18)13(11-12)16(15-3-2-10-21-15)17-6-8-20-9-7-17/h2-5,10-11,16,18H,6-9H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -2.81081  SlogP: 2.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212045  Sterimol/B1: 3.1656  Sterimol/B2: 4.92065  Sterimol/B3: 5.52144
  Sterimol/B4: 6.51384  Sterimol/L: 12.4558 
 
 Surface and Volume Properties
  Accessible surface: 520.59  Positive charged surface: 370.862  Negative charged surface: 149.728  Volume: 286
  Hydrophobic surface: 461.766  Hydrophilic surface: 58.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03358121
PUBCHEM-ZINC05720356