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PUBCHEM-ZINC05592625

 MMsINC code: MMs03316771
Type: Neutral
Formula: C14H15NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1cc(cc(c1)C)C)C
InChI:   InChI=1/C14H15NO3S/c1-8-4-9(2)6-11(5-8)18-7-12-15-10(3)13(19-12)14(16)17/h4-6H,7H2,1-3H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.28816  SlogP: 3.61196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711362  Sterimol/B1: 2.20656  Sterimol/B2: 4.11142  Sterimol/B3: 4.30902
  Sterimol/B4: 7.29025  Sterimol/L: 15.4095 
 
 Surface and Volume Properties
  Accessible surface: 528.356  Positive charged surface: 303.892  Negative charged surface: 224.463  Volume: 258
  Hydrophobic surface: 413.401  Hydrophilic surface: 114.955
 
 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


MMs03316772
PUBCHEM-ZINC05592625