MMsINC Database Search


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MMsINC code: MMs00835118

Type: Neutral
Formula: C₁₅H₁₃NO₇S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C15H13NO7S/c1-23-13-6-5-11(8-12(13)15(19)20)24(21,22)16-10-4-2-3-9(7-10)14(17)18/h2-8,16H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.23 kcal/mol

Physical Properties
Molecular Weight: 351.335 g/mol	logS: -3.0359	SlogP: 1.8924	Reactive groups: 0

Topological Properties
Globularity: 0.276574	Sterimol/B1: 3.43078	Sterimol/B2: 3.55925	Sterimol/B3: 6.05801
Sterimol/B4: 7.15357	Sterimol/L: 13.23

Surface and Volume Properties
Accessible surface: 544.792	Positive charged surface: 324.7	Negative charged surface: 220.092	Volume: 287.75
Hydrophobic surface: 276.986	Hydrophilic surface: 267.806

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs00835119
CHEMDIV-ZINC00167151