MMsINC Database Search


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MMsINC code: MMs01705717

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

s1ccc(-c2ccc(cc2)C)c1C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C19H17NO4S/c1-13-4-6-14(7-5-13)16-8-10-25-18(16)19(22)24-12-17(21)20-11-15-3-2-9-23-15/h2-10H,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3102 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -6.16562	SlogP: 4.05612	Reactive groups: 0

Topological Properties
Globularity: 0.0300149	Sterimol/B1: 2.19175	Sterimol/B2: 3.15698	Sterimol/B3: 3.40441
Sterimol/B4: 10.0943	Sterimol/L: 17.6247

Surface and Volume Properties
Accessible surface: 636.942	Positive charged surface: 337.258	Negative charged surface: 299.685	Volume: 328.125
Hydrophobic surface: 543.086	Hydrophilic surface: 93.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.