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MMsINC code: MMs00995853

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C=2Oc3c(ccc(c3)C)C(=O)C=2)cc1

InChI:

InChI=1/C17H14N2O5S/c1-10-2-7-13-14(20)9-16(24-15(13)8-10)17(21)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H,19,21)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5343 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -5.47755	SlogP: 1.74012	Reactive groups: 1

Topological Properties
Globularity: 0.0169887	Sterimol/B1: 2.18222	Sterimol/B2: 2.70586	Sterimol/B3: 3.54042
Sterimol/B4: 7.85026	Sterimol/L: 18.2052

Surface and Volume Properties
Accessible surface: 584.71	Positive charged surface: 304.963	Negative charged surface: 279.748	Volume: 303.875
Hydrophobic surface: 368.402	Hydrophilic surface: 216.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00995854
CHEMDIV-ZINC05345759