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PUBCHEM-ZINC05592394

 MMsINC code: MMs03316490
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(OCCCCC)cc1
InChI:   InChI=1/C16H19NO3S/c1-3-4-5-10-20-13-8-6-12(7-9-13)15-17-11(2)14(21-15)16(18)19/h6-9H,3-5,10H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -4.98568  SlogP: 4.38572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0086192  Sterimol/B1: 2.37702  Sterimol/B2: 2.51133  Sterimol/B3: 3.42117
  Sterimol/B4: 5.80873  Sterimol/L: 20.3806 
 
 Surface and Volume Properties
  Accessible surface: 587.727  Positive charged surface: 372.286  Negative charged surface: 215.441  Volume: 293.5
  Hydrophobic surface: 453.044  Hydrophilic surface: 134.683
 
 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


MMs03316491
PUBCHEM-ZINC05592394