MMsINC Database Search


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MMsINC code: MMs00959620

Type: Neutral
Formula: C₁₅H₁₅NO₆S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C15H15NO6S/c1-21-12-6-7-13(22-2)14(9-12)23(19,20)16-11-5-3-4-10(8-11)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)=83.0259 kcal/mol

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

Topological Properties
Globularity: 0.195346	Sterimol/B1: 3.24264	Sterimol/B2: 3.99713	Sterimol/B3: 4.96849
Sterimol/B4: 6.65068	Sterimol/L: 14.3288

Surface and Volume Properties
Accessible surface: 512.155	Positive charged surface: 319.916	Negative charged surface: 192.239	Volume: 283.625
Hydrophobic surface: 325.897	Hydrophilic surface: 186.258

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00959621
CHEMDIV-ZINC04877462