MMsINC Database Search


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MMsINC code: MMs02248189

Type: Ionized
Formula: C₁₆H₁₆NO₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccc(O)cc1)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C16H17NO5S/c18-14-8-6-12(7-9-14)10-15(16(19)20)17-23(21,22)11-13-4-2-1-3-5-13/h1-9,15,17-18H,10-11H2,(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1572 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.89061	SlogP: 0.43917	Reactive groups: 0

Topological Properties
Globularity: 0.104813	Sterimol/B1: 3.28801	Sterimol/B2: 3.36502	Sterimol/B3: 4.50499
Sterimol/B4: 7.0103	Sterimol/L: 14.9915

Surface and Volume Properties
Accessible surface: 549.111	Positive charged surface: 273.692	Negative charged surface: 275.418	Volume: 298.75
Hydrophobic surface: 374.447	Hydrophilic surface: 174.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02248188
NCID-ZINC01593785