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MMsINC code: MMs00255216

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2cc(ccc2)C(O)=O)C(=O)N(c2cc(ccc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-4-2-7-13(8-10)19-15(20)14(24-17(19)23)18-12-6-3-5-11(9-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7774 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.97982	SlogP: 3.33122	Reactive groups: 0

Topological Properties
Globularity: 0.0458232	Sterimol/B1: 3.11157	Sterimol/B2: 3.41395	Sterimol/B3: 4.41705
Sterimol/B4: 5.80176	Sterimol/L: 17.0799

Surface and Volume Properties
Accessible surface: 564.768	Positive charged surface: 293.453	Negative charged surface: 271.315	Volume: 299.25
Hydrophobic surface: 353.164	Hydrophilic surface: 211.604

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs00255217
ASINEX-ZINC01516282