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PUBCHEM-ZINC05592382

 MMsINC code: MMs03316468
Type: Ionized
Formula: C14H14NO3S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1cc(OCCC)ccc1
InChI:   InChI=1/C14H15NO3S/c1-3-7-18-11-6-4-5-10(8-11)13-15-9(2)12(19-13)14(16)17/h4-6,8H,3,7H2,1-2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -4.21569  SlogP: 2.27082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102745  Sterimol/B1: 2.40538  Sterimol/B2: 2.40647  Sterimol/B3: 4.67922
  Sterimol/B4: 5.86569  Sterimol/L: 16.7909 
 
 Surface and Volume Properties
  Accessible surface: 515.607  Positive charged surface: 296.611  Negative charged surface: 218.996  Volume: 255.875
  Hydrophobic surface: 391.681  Hydrophilic surface: 123.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03316467
PUBCHEM-ZINC05592382