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PUBCHEM-ZINC00679073

 MMsINC code: MMs02726113
Type: Neutral
Formula: C21H16N2O3S
SMILES:   S=C(Nc1ccc(cc1)C(O)=O)NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H16N2O3S/c24-19(16-8-6-15(7-9-16)14-4-2-1-3-5-14)23-21(27)22-18-12-10-17(11-13-18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -7.21414  SlogP: 4.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00846154  Sterimol/B1: 2.58823  Sterimol/B2: 3.10738  Sterimol/B3: 3.51911
  Sterimol/B4: 4.68534  Sterimol/L: 22.2621 
 
 Surface and Volume Properties
  Accessible surface: 634.78  Positive charged surface: 307.125  Negative charged surface: 316.841  Volume: 343.625
  Hydrophobic surface: 429.737  Hydrophilic surface: 205.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs02726114
PUBCHEM-ZINC00679073