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MMsINC code: MMs00073253

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S1c2c(N(CC(=O)Nc3ccccc3C(O)=O)C1=O)cccc2

InChI:

InChI=1/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-18-12-7-3-4-8-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8031 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.0773	SlogP: 3.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0855836	Sterimol/B1: 2.88873	Sterimol/B2: 3.93038	Sterimol/B3: 4.49481
Sterimol/B4: 6.47659	Sterimol/L: 14.8238

Surface and Volume Properties
Accessible surface: 531.109	Positive charged surface: 268.862	Negative charged surface: 262.247	Volume: 281.625
Hydrophobic surface: 321.067	Hydrophilic surface: 210.042

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

MMs00073254
ASINEX-ZINC00090556