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MMsINC code: MMs02559592

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.613 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -6.20378	SlogP: 3.8606	Reactive groups: 0

Topological Properties
Globularity: 0.10049	Sterimol/B1: 2.68415	Sterimol/B2: 3.46301	Sterimol/B3: 6.48996
Sterimol/B4: 6.6075	Sterimol/L: 16.0518

Surface and Volume Properties
Accessible surface: 610.052	Positive charged surface: 306.388	Negative charged surface: 303.664	Volume: 341.875
Hydrophobic surface: 374.079	Hydrophilic surface: 235.973

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

MMs02559593
OTAVA-ZINC01236282