MMsINC Database Search


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MMsINC code: MMs01698518

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(Cc1cc(ccc1)C(=O)Nc1ccc(OCC)cc1)C

InChI:

InChI=1/C17H19NO4S/c1-3-22-16-9-7-15(8-10-16)18-17(19)14-6-4-5-13(11-14)12-23(2,20)21/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7093 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.81719	SlogP: 3.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0182499	Sterimol/B1: 3.08548	Sterimol/B2: 3.10332	Sterimol/B3: 3.43473
Sterimol/B4: 6.73677	Sterimol/L: 18.9537

Surface and Volume Properties
Accessible surface: 597.578	Positive charged surface: 349.119	Negative charged surface: 248.459	Volume: 309.25
Hydrophobic surface: 467.93	Hydrophilic surface: 129.648

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