MMsINC Database Search


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MMsINC code: MMs02301189

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)C(NC(=O)C)CO)c1ccccc1

InChI:

InChI=1/C17H17NO5S/c1-12(20)18-16(11-19)17(21)13-7-9-15(10-8-13)24(22,23)14-5-3-2-4-6-14/h2-10,16,19H,11H2,1H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6596 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -3.63173	SlogP: 1.1991	Reactive groups: 0

Topological Properties
Globularity: 0.0806587	Sterimol/B1: 4.0085	Sterimol/B2: 4.27106	Sterimol/B3: 4.44448
Sterimol/B4: 4.47481	Sterimol/L: 17.1862

Surface and Volume Properties
Accessible surface: 582.239	Positive charged surface: 305.826	Negative charged surface: 276.412	Volume: 311
Hydrophobic surface: 404.063	Hydrophilic surface: 178.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.