MMsINC Database Search


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MMsINC code: MMs02525964

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1cc(ccc1CC)CC

InChI:

InChI=1/C17H19NO5S/c1-3-11-5-6-12(4-2)16(9-11)24(22,23)18-13-7-8-14(17(20)21)15(19)10-13/h5-10,18-19H,3-4H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0057 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -4.319	SlogP: 3.01594	Reactive groups: 0

Topological Properties
Globularity: 0.190829	Sterimol/B1: 2.56929	Sterimol/B2: 4.21373	Sterimol/B3: 4.38583
Sterimol/B4: 9.32807	Sterimol/L: 13.1755

Surface and Volume Properties
Accessible surface: 567.72	Positive charged surface: 344.526	Negative charged surface: 223.195	Volume: 312.75
Hydrophobic surface: 325.828	Hydrophilic surface: 241.892

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02525965
NIH-ZINC03855852