MMsINC Database Search


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MMsINC code: MMs03316966

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1c(C(O)=O)c(nc1CCOc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C19H17NO3S/c1-13-18(19(21)22)24-17(20-13)11-12-23-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6624 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -4.82817	SlogP: 4.43819	Reactive groups: 0

Topological Properties
Globularity: 0.0381371	Sterimol/B1: 2.31835	Sterimol/B2: 4.11361	Sterimol/B3: 5.56505
Sterimol/B4: 6.04625	Sterimol/L: 19.1356

Surface and Volume Properties
Accessible surface: 611.21	Positive charged surface: 330.654	Negative charged surface: 269.375	Volume: 319.5
Hydrophobic surface: 503.977	Hydrophilic surface: 107.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03316967
PUBCHEM-ZINC05592759