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PUBCHEM-ZINC05592737

 MMsINC code: MMs03316923
Type: Ionized
Formula: C15H16NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1CCOc1ccc(cc1C)C)C
InChI:   InChI=1/C15H17NO3S/c1-9-4-5-12(10(2)8-9)19-7-6-13-16-11(3)14(20-13)15(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=40.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -3.29663  SlogP: 2.05333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470644  Sterimol/B1: 2.52809  Sterimol/B2: 3.88742  Sterimol/B3: 4.0223
  Sterimol/B4: 6.33931  Sterimol/L: 16.922 
 
 Surface and Volume Properties
  Accessible surface: 546.319  Positive charged surface: 315.117  Negative charged surface: 231.203  Volume: 274.875
  Hydrophobic surface: 455.565  Hydrophilic surface: 90.754
 
 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:


MMs03316922
PUBCHEM-ZINC05592737