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MMsINC code: MMs03826912

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H16N2O4S/c22-19(23)16-2-1-3-18(13-16)26(24,25)21-17-6-4-14(5-7-17)12-15-8-10-20-11-9-15/h1-11,13,21H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1986 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -3.87436	SlogP: 3.17137	Reactive groups: 0

Topological Properties
Globularity: 0.126579	Sterimol/B1: 2.68241	Sterimol/B2: 5.41191	Sterimol/B3: 5.48586
Sterimol/B4: 5.69424	Sterimol/L: 15.2614

Surface and Volume Properties
Accessible surface: 594.154	Positive charged surface: 354.715	Negative charged surface: 239.439	Volume: 327.375
Hydrophobic surface: 400.879	Hydrophilic surface: 193.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03826913
PUBCHEM-ZINC06623425