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MMsINC code: MMs01996353

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S1\C(=C\c2occc2)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7973 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.89073	SlogP: 3.36862	Reactive groups: 0

Topological Properties
Globularity: 0.00394016	Sterimol/B1: 1.969	Sterimol/B2: 2.14669	Sterimol/B3: 2.49484
Sterimol/B4: 8.40221	Sterimol/L: 16.7226

Surface and Volume Properties
Accessible surface: 544.824	Positive charged surface: 278.278	Negative charged surface: 266.546	Volume: 282.75
Hydrophobic surface: 350.356	Hydrophilic surface: 194.468

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

MMs01996356
IFLAB-ZINC02702296