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PUBCHEM-ZINC06201311

 MMsINC code: MMs03608807
Type: Neutral
Formula: C21H21NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(ccc1OCc1ccccc1)C(C)C
InChI:   InChI=1/C21H21NO3S/c1-14(2)16-8-9-19(25-12-15-6-4-3-5-7-15)17(10-16)18-13-26-20(22-18)11-21(23)24/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=83.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -5.83502  SlogP: 5.40597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804753  Sterimol/B1: 2.28911  Sterimol/B2: 4.26657  Sterimol/B3: 5.11534
  Sterimol/B4: 6.63218  Sterimol/L: 16.045 
 
 Surface and Volume Properties
  Accessible surface: 633.859  Positive charged surface: 376.111  Negative charged surface: 257.748  Volume: 353.75
  Hydrophobic surface: 500.961  Hydrophilic surface: 132.898
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03608808
PUBCHEM-ZINC06201311