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ENAMINE-ZINC00552434

 MMsINC code: MMs01232999
Type: Neutral
Formula: C19H14NO3S-
SMILES:   s1cc(-c2ccccc2)c(C(=O)[O-])c1NC(=O)c1ccccc1C
InChI:   InChI=1/C19H15NO3S/c1-12-7-5-6-10-14(12)17(21)20-18-16(19(22)23)15(11-24-18)13-8-3-2-4-9-13/h2-11H,1H3,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -6.45003  SlogP: 3.33932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572906  Sterimol/B1: 2.37294  Sterimol/B2: 3.19584  Sterimol/B3: 4.42798
  Sterimol/B4: 6.56553  Sterimol/L: 17.2023 
 
 Surface and Volume Properties
  Accessible surface: 571.878  Positive charged surface: 284.197  Negative charged surface: 287.681  Volume: 311.25
  Hydrophobic surface: 480.061  Hydrophilic surface: 91.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01233000
ENAMINE-ZINC00552434