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PUBCHEM-ZINC00413814

 MMsINC code: MMs02678846
Type: Ionized
Formula: C17H16NO4S-
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C17H17NO4S/c1-12-6-7-14(17(19)20)10-16(12)23(21,22)18-9-8-13-4-2-3-5-15(13)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.64053  SlogP: 1.37189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150356  Sterimol/B1: 2.24187  Sterimol/B2: 4.23806  Sterimol/B3: 4.35115
  Sterimol/B4: 8.07159  Sterimol/L: 14.3918 
 
 Surface and Volume Properties
  Accessible surface: 528.158  Positive charged surface: 260.642  Negative charged surface: 267.516  Volume: 298.875
  Hydrophobic surface: 380.224  Hydrophilic surface: 147.934
 
 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:


MMs02678845
PUBCHEM-ZINC00413814