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MMsINC code: MMs00995854

Type: Ionized
Formula: C₁₇H₁₃N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])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,(H3,18,19,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4263 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -5.50194	SlogP: 2.06432	Reactive groups: 1

Topological Properties
Globularity: 0.0105784	Sterimol/B1: 2.1884	Sterimol/B2: 2.74721	Sterimol/B3: 3.41805
Sterimol/B4: 8.09811	Sterimol/L: 17.768

Surface and Volume Properties
Accessible surface: 584.304	Positive charged surface: 273.615	Negative charged surface: 310.689	Volume: 303.5
Hydrophobic surface: 393.951	Hydrophilic surface: 190.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs00995853
CHEMDIV-ZINC05345759