MMsINC Database Search


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MMsINC code: MMs02568191

Type: Neutral
Formula: C₁₅H₁₅NO₆S

SMILES:

S(=O)(=O)(Nc1cc(OC)cc(OC)c1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H15NO6S/c1-21-12-7-11(8-13(9-12)22-2)16-23(19,20)14-5-3-10(4-6-14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9019 kcal/mol

Physical Properties
Molecular Weight: 337.352 g/mol	logS: -3.11688	SlogP: 2.2028	Reactive groups: 0

Topological Properties
Globularity: 0.233665	Sterimol/B1: 2.31747	Sterimol/B2: 2.66175	Sterimol/B3: 6.737
Sterimol/B4: 7.68648	Sterimol/L: 13.4523

Surface and Volume Properties
Accessible surface: 542.24	Positive charged surface: 344.523	Negative charged surface: 197.717	Volume: 288.5
Hydrophobic surface: 346.412	Hydrophilic surface: 195.828

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02568192
OTAVA-ZINC01926221