MMsINC Database Search


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MMsINC code: MMs02374125

Type: Neutral
Formula: C₁₅H₁₄N₂O₆S

SMILES:

S(=O)(=O)(NC(=O)Nc1cc(O)c(cc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O6S/c1-9-2-5-11(6-3-9)24(22,23)17-15(21)16-10-4-7-12(14(19)20)13(18)8-10/h2-8,18H,1H3,(H,19,20)(H2,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4792 kcal/mol

Physical Properties
Molecular Weight: 350.351 g/mol	logS: -3.55651	SlogP: 1.90922	Reactive groups: 0

Topological Properties
Globularity: 0.111847	Sterimol/B1: 2.27459	Sterimol/B2: 3.40188	Sterimol/B3: 4.81897
Sterimol/B4: 8.13011	Sterimol/L: 14.9823

Surface and Volume Properties
Accessible surface: 559.97	Positive charged surface: 308.015	Negative charged surface: 251.955	Volume: 291.625
Hydrophobic surface: 308.678	Hydrophilic surface: 251.292

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02374126
NCID-ZINC01862266