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PUBCHEM-ZINC05592638

 MMsINC code: MMs03316797
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1cc(C)c(cc1)C(C)C)C
InChI:   InChI=1/C16H19NO3S/c1-9(2)13-6-5-12(7-10(13)3)20-8-14-17-11(4)15(21-14)16(18)19/h5-7,9H,8H2,1-4H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=66.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -4.3186  SlogP: 4.42694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690195  Sterimol/B1: 2.2882  Sterimol/B2: 4.15502  Sterimol/B3: 4.2573
  Sterimol/B4: 6.08328  Sterimol/L: 17.2498 
 
 Surface and Volume Properties
  Accessible surface: 563.789  Positive charged surface: 336.956  Negative charged surface: 226.832  Volume: 291.75
  Hydrophobic surface: 408.009  Hydrophilic surface: 155.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03316798
PUBCHEM-ZINC05592638