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ENAMINE-ZINC03163785

 MMsINC code: MMs01291841
Type: Tautomer
Formula: C15H14NO3S-
SMILES:   S(=O)([O-])(=NC(=O)c1ccccc1)c1cc(ccc1C)C
InChI:   InChI=1/C15H15NO3S/c1-11-8-9-12(2)14(10-11)20(18,19)16-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -4.23674  SlogP: 3.20624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132562  Sterimol/B1: 2.29836  Sterimol/B2: 3.6894  Sterimol/B3: 4.93834
  Sterimol/B4: 7.20093  Sterimol/L: 14.3535 
 
 Surface and Volume Properties
  Accessible surface: 502.857  Positive charged surface: 252.276  Negative charged surface: 250.58  Volume: 264.75
  Hydrophobic surface: 416.633  Hydrophilic surface: 86.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs01291840
ENAMINE-ZINC03163785