MMsINC Database Search


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MMsINC code: MMs00190283

Type: Tautomer
Formula: C₁₉H₁₄N₂O₃S

SMILES:

s1c2c(nc1N1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccccc1)cccc2

InChI:

InChI=1/C19H14N2O3S/c1-11(22)15-16(12-7-3-2-4-8-12)21(18(24)17(15)23)19-20-13-9-5-6-10-14(13)25-19/h2-10,16,22H,1H3/b15-11+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3074 kcal/mol

Physical Properties
Molecular Weight: 350.398 g/mol	logS: -5.21277	SlogP: 3.8808	Reactive groups: 1

Topological Properties
Globularity: 0.095094	Sterimol/B1: 3.12078	Sterimol/B2: 3.1886	Sterimol/B3: 4.63046
Sterimol/B4: 7.69398	Sterimol/L: 15.3423

Surface and Volume Properties
Accessible surface: 549.349	Positive charged surface: 279.593	Negative charged surface: 269.756	Volume: 312.375
Hydrophobic surface: 431.177	Hydrophilic surface: 118.172

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

search links for this molecule:

Parent related molecule:

MMs00190280
ASINEX-ZINC00846450