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MAYBRIDGE-ZINC04300933

 MMsINC code: MMs02164153
Type: Neutral
Formula: C14H19NO4S
SMILES:   S1C(C)(C)C(NC1c1cc(OC)ccc1OC)C(O)=O
InChI:   InChI=1/C14H19NO4S/c1-14(2)11(13(16)17)15-12(20-14)9-7-8(18-3)5-6-10(9)19-4/h5-7,11-12,15H,1-4H3,(H,16,17)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.89785  SlogP: 2.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115318  Sterimol/B1: 2.35927  Sterimol/B2: 3.85539  Sterimol/B3: 6.07438
  Sterimol/B4: 7.18262  Sterimol/L: 13.3169 
 
 Surface and Volume Properties
  Accessible surface: 518.125  Positive charged surface: 369.732  Negative charged surface: 148.393  Volume: 277.25
  Hydrophobic surface: 356.536  Hydrophilic surface: 161.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02164154
MAYBRIDGE-ZINC04300933