MMsINC Database Search


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MMsINC code: MMs00190284

Type: Neutral
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/h2-10,15-16H,1H3/t15-,16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8054 kcal/mol

Physical Properties
Molecular Weight: 350.398 g/mol	logS: -5.11111	SlogP: 3.254	Reactive groups: 0

Topological Properties
Globularity: 0.119092	Sterimol/B1: 2.87909	Sterimol/B2: 3.00281	Sterimol/B3: 5.00285
Sterimol/B4: 7.9112	Sterimol/L: 15.1162

Surface and Volume Properties
Accessible surface: 563.24	Positive charged surface: 284.296	Negative charged surface: 278.944	Volume: 312.75
Hydrophobic surface: 434.928	Hydrophilic surface: 128.312

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

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

MMs00190286
ASINEX-ZINC00846451