MMsINC Database Search


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MMsINC code: MMs00694525

Type: Tautomer
Formula: C₂₀H₁₄N₂O₃S

SMILES:

s1cccc1C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H14N2O3S/c23-18(13-7-2-1-3-8-13)16-17(14-9-6-12-26-14)22(20(25)19(16)24)15-10-4-5-11-21-15/h1-12,17,23H/b18-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4827 kcal/mol

Physical Properties
Molecular Weight: 362.409 g/mol	logS: -4.54625	SlogP: 3.8649	Reactive groups: 1

Topological Properties
Globularity: 0.173909	Sterimol/B1: 3.21162	Sterimol/B2: 3.42289	Sterimol/B3: 6.42212
Sterimol/B4: 7.13627	Sterimol/L: 14.5147

Surface and Volume Properties
Accessible surface: 545.583	Positive charged surface: 296.908	Negative charged surface: 248.676	Volume: 324.625
Hydrophobic surface: 430.849	Hydrophilic surface: 114.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00694524
CHEMBRIDGE-ZINC01481387