MMsINC Database Search


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MMsINC code: MMs00531728

Type: Ionized
Formula: C₁₉H₁₄N₃O₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5697 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -6.00742	SlogP: 1.2487	Reactive groups: 0

Topological Properties
Globularity: 0.0487156	Sterimol/B1: 2.40372	Sterimol/B2: 3.61887	Sterimol/B3: 4.46025
Sterimol/B4: 8.84088	Sterimol/L: 19.7802

Surface and Volume Properties
Accessible surface: 640.491	Positive charged surface: 306.529	Negative charged surface: 333.961	Volume: 337
Hydrophobic surface: 386.5	Hydrophilic surface: 253.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00531727
CHEMBLOCK-ZINC02443743