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OTAVA-ZINC05516106

 MMsINC code: MMs02599073
Type: Ionized
Formula: C15H14NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)CC
InChI:   InChI=1/C15H15NO4S/c1-2-11-3-9-14(10-4-11)21(19,20)16-13-7-5-12(6-8-13)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -4.26571  SlogP: 1.41327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17568  Sterimol/B1: 3.48997  Sterimol/B2: 4.13162  Sterimol/B3: 4.27744
  Sterimol/B4: 7.07961  Sterimol/L: 13.2379 
 
 Surface and Volume Properties
  Accessible surface: 510.423  Positive charged surface: 255.44  Negative charged surface: 254.983  Volume: 272.625
  Hydrophobic surface: 313.691  Hydrophilic surface: 196.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02599072
OTAVA-ZINC05516106