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MMsINC code: MMs02939653

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H14N2O4S/c1-10-7-16(21)24-15-9-13(5-6-14(10)15)20-18(25)19-12-4-2-3-11(8-12)17(22)23/h2-9H,1H3,(H,22,23)(H2,19,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.467 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -6.15461	SlogP: 3.516	Reactive groups: 0

Topological Properties
Globularity: 0.0214437	Sterimol/B1: 2.43379	Sterimol/B2: 3.4985	Sterimol/B3: 4.30313
Sterimol/B4: 5.83964	Sterimol/L: 16.7771

Surface and Volume Properties
Accessible surface: 578.695	Positive charged surface: 308.688	Negative charged surface: 270.006	Volume: 309.125
Hydrophobic surface: 335.221	Hydrophilic surface: 243.474

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02939654
PUBCHEM-ZINC02853280