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MMsINC code: MMs02204687

Type: Ionized
Formula: C₁₆H₁₁NO₇S-2

SMILES:

S(=O)(=O)(CC(=O)[O-])c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13NO7S/c18-14(19)9-25(23,24)11-5-3-4-10(8-11)15(20)17-13-7-2-1-6-12(13)16(21)22/h1-8H,9H2,(H,17,20)(H,18,19)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0257 kcal/mol

Physical Properties
Molecular Weight: 361.33 g/mol	logS: -3.9817	SlogP: -1.174	Reactive groups: 0

Topological Properties
Globularity: 0.0361559	Sterimol/B1: 3.30986	Sterimol/B2: 3.44304	Sterimol/B3: 3.51358
Sterimol/B4: 5.60926	Sterimol/L: 17.7861

Surface and Volume Properties
Accessible surface: 556.933	Positive charged surface: 222.776	Negative charged surface: 334.157	Volume: 295.875
Hydrophobic surface: 303.454	Hydrophilic surface: 253.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs02204686
NANOSIN-ZINC04256513