MMsINC Database Search


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MMsINC code: MMs02141067

Type: Neutral
Formula: C₁₆H₁₅NO₆S

SMILES:

S(=O)(=O)(CC)c1cc(NC(=O)c2ccccc2C(O)=O)c(O)cc1

InChI:

InChI=1/C16H15NO6S/c1-2-24(22,23)10-7-8-14(18)13(9-10)17-15(19)11-5-3-4-6-12(11)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6474 kcal/mol

Physical Properties
Molecular Weight: 349.363 g/mol	logS: -3.43022	SlogP: 2.1363	Reactive groups: 0

Topological Properties
Globularity: 0.13252	Sterimol/B1: 2.26756	Sterimol/B2: 4.2847	Sterimol/B3: 5.229
Sterimol/B4: 7.63848	Sterimol/L: 15.9098

Surface and Volume Properties
Accessible surface: 563.296	Positive charged surface: 315.939	Negative charged surface: 247.357	Volume: 297.75
Hydrophobic surface: 331.96	Hydrophilic surface: 231.336

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02141068
MAYBRIDGE-ZINC00147861