MMsINC Database Search


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MMsINC code: MMs02978047

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCOc1cc(OC)ccc1)Cc1ccccc1

InChI:

InChI=1/C16H19NO4S/c1-20-15-8-5-9-16(12-15)21-11-10-17-22(18,19)13-14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1883 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -3.062	SlogP: 2.46	Reactive groups: 0

Topological Properties
Globularity: 0.021625	Sterimol/B1: 2.46962	Sterimol/B2: 2.53747	Sterimol/B3: 4.2094
Sterimol/B4: 5.82607	Sterimol/L: 19.319

Surface and Volume Properties
Accessible surface: 590.694	Positive charged surface: 372.316	Negative charged surface: 218.378	Volume: 299.625
Hydrophobic surface: 502.059	Hydrophilic surface: 88.635

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.