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MMsINC code: MMs00531251

Type: Ionized
Formula: C₁₆H₁₁NO₅S-2

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13NO5S/c18-14(17-11-5-3-4-10(8-11)15(19)20)9-23-13-7-2-1-6-12(13)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3896 kcal/mol

Physical Properties
Molecular Weight: 329.332 g/mol	logS: -4.86241	SlogP: 0.1444	Reactive groups: 0

Topological Properties
Globularity: 0.0124053	Sterimol/B1: 2.4312	Sterimol/B2: 3.63683	Sterimol/B3: 3.79482
Sterimol/B4: 5.30869	Sterimol/L: 16.8754

Surface and Volume Properties
Accessible surface: 525.444	Positive charged surface: 220.763	Negative charged surface: 304.681	Volume: 285.125
Hydrophobic surface: 316.333	Hydrophilic surface: 209.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00531250
CHEMBLOCK-ZINC02339132