MMsINC Database Search


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MMsINC code: MMs00120328

Type: Neutral
Formula: C₁₅H₁₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H14N2O5S/c1-10(18)16-12-6-8-14(9-7-12)23(21,22)17-13-4-2-11(3-5-13)15(19)20/h2-9,17H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3907 kcal/mol

Physical Properties
Molecular Weight: 334.352 g/mol	logS: -3.22557	SlogP: 2.144	Reactive groups: 0

Topological Properties
Globularity: 0.120816	Sterimol/B1: 3.56902	Sterimol/B2: 3.9371	Sterimol/B3: 4.02634
Sterimol/B4: 7.97716	Sterimol/L: 14.2646

Surface and Volume Properties
Accessible surface: 542.057	Positive charged surface: 296.482	Negative charged surface: 245.575	Volume: 285
Hydrophobic surface: 312.018	Hydrophilic surface: 230.039

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00120329
ASINEX-ZINC00335837