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MMsINC code: MMs00231241

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccccc2C(O)=O)C1=S

InChI:

InChI=1/C19H14N2O4S2/c22-16(20-14-9-5-4-8-13(14)18(24)25)11-21-17(23)15(27-19(21)26)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22)(H,24,25)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.611 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -6.20378	SlogP: 3.2247	Reactive groups: 0

Topological Properties
Globularity: 0.0423097	Sterimol/B1: 3.15883	Sterimol/B2: 4.93422	Sterimol/B3: 4.96027
Sterimol/B4: 5.29693	Sterimol/L: 18.5202

Surface and Volume Properties
Accessible surface: 624.342	Positive charged surface: 300.353	Negative charged surface: 323.989	Volume: 343.625
Hydrophobic surface: 378.29	Hydrophilic surface: 246.052

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

MMs00231242
ASINEX-ZINC01212807