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MMsINC code: MMs03906791

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S1\C(=C\c2oc(cc2)-c2cccc(C(O)=O)c2C)\C(=O)N=C1N

InChI:

InChI=1/C16H12N2O4S/c1-8-10(3-2-4-11(8)15(20)21)12-6-5-9(22-12)7-13-14(19)18-16(17)23-13/h2-7H,1H3,(H,20,21)(H2,17,18,19)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4584 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -5.88149	SlogP: 2.88222	Reactive groups: 0

Topological Properties
Globularity: 0.0662298	Sterimol/B1: 2.27574	Sterimol/B2: 4.1079	Sterimol/B3: 4.60511
Sterimol/B4: 6.60709	Sterimol/L: 14.6844

Surface and Volume Properties
Accessible surface: 528.856	Positive charged surface: 293.388	Negative charged surface: 235.467	Volume: 283.25
Hydrophobic surface: 278.41	Hydrophilic surface: 250.446

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03906792
PUBCHEM-ZINC06933528