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MMsINC code: MMs02593448

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1\C(=C/c2oc(cc2)C)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C17H14N2O4S/c1-9-3-5-11(16(21)22)7-13(9)18-17-19-15(20)14(24-17)8-12-6-4-10(2)23-12/h3-8H,1-2H3,(H,21,22)(H,18,19,20)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5999 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -5.20412	SlogP: 3.67704	Reactive groups: 0

Topological Properties
Globularity: 0.00527185	Sterimol/B1: 2.14713	Sterimol/B2: 2.59276	Sterimol/B3: 3.00863
Sterimol/B4: 8.50399	Sterimol/L: 16.3095

Surface and Volume Properties
Accessible surface: 570.98	Positive charged surface: 312.554	Negative charged surface: 258.426	Volume: 301.625
Hydrophobic surface: 383.465	Hydrophilic surface: 187.515

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

MMs02593449
OTAVA-ZINC05372716