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MMsINC code: MMs00531727

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)C=1NC(=O)C=C(N=1)c1ccccc1

InChI:

InChI=1/C19H15N3O4S/c23-16-10-15(12-4-2-1-3-5-12)21-19(22-16)27-11-17(24)20-14-8-6-13(7-9-14)18(25)26/h1-10H,11H2,(H,20,24)(H,25,26)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7354 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -5.74697	SlogP: 2.5834	Reactive groups: 0

Topological Properties
Globularity: 0.0106599	Sterimol/B1: 2.41765	Sterimol/B2: 2.49778	Sterimol/B3: 3.11302
Sterimol/B4: 9.05401	Sterimol/L: 19.697

Surface and Volume Properties
Accessible surface: 632.085	Positive charged surface: 326.626	Negative charged surface: 305.46	Volume: 334.625
Hydrophobic surface: 367.408	Hydrophilic surface: 264.677

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00531728
CHEMBLOCK-ZINC02443743