MMsINC Database Search


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MMsINC code: MMs00891845

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C17H17NO4S/c1-13(19)14-6-5-7-15(12-14)18-17(20)10-11-23(21,22)16-8-3-2-4-9-16/h2-9,12H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5694 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.71619	SlogP: 2.6917	Reactive groups: 0

Topological Properties
Globularity: 0.0436673	Sterimol/B1: 2.55605	Sterimol/B2: 3.88713	Sterimol/B3: 3.92164
Sterimol/B4: 7.31487	Sterimol/L: 16.8397

Surface and Volume Properties
Accessible surface: 588.306	Positive charged surface: 314.216	Negative charged surface: 274.09	Volume: 301
Hydrophobic surface: 446.556	Hydrophilic surface: 141.75

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.