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MMsINC code: MMs00932744

Type: Neutral
Formula: C₁₇H₁₄N₂O₆S

SMILES:

S1(=O)(=O)N(CC(=O)N(C)c2ccccc2C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14N2O6S/c1-18(13-8-4-2-6-11(13)17(22)23)15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,24)25/h2-9H,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4574 kcal/mol

Physical Properties
Molecular Weight: 374.373 g/mol	logS: -3.68631	SlogP: 1.1923	Reactive groups: 0

Topological Properties
Globularity: 0.137617	Sterimol/B1: 2.15837	Sterimol/B2: 4.79713	Sterimol/B3: 4.96082
Sterimol/B4: 6.27563	Sterimol/L: 15.6514

Surface and Volume Properties
Accessible surface: 568.37	Positive charged surface: 305.562	Negative charged surface: 262.808	Volume: 311.5
Hydrophobic surface: 383.475	Hydrophilic surface: 184.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00932745
CHEMDIV-ZINC04258240