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MMsINC code: MMs00865221

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2ccccc2)C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C17H14N2O4S/c20-15-14(18-13-7-2-1-3-8-13)24-17(23)19(15)10-11-5-4-6-12(9-11)16(21)22/h1-9,14,18H,10H2,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2515 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.44994	SlogP: 3.2848	Reactive groups: 0

Topological Properties
Globularity: 0.0744527	Sterimol/B1: 3.58027	Sterimol/B2: 3.73019	Sterimol/B3: 4.67553
Sterimol/B4: 6.46875	Sterimol/L: 14.9474

Surface and Volume Properties
Accessible surface: 561.827	Positive charged surface: 285.581	Negative charged surface: 276.246	Volume: 302.875
Hydrophobic surface: 334.463	Hydrophilic surface: 227.364

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

MMs00865222
CHEMDIV-ZINC01300908