MMsINC Database Search


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MMsINC code: MMs02960278

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(CCC(=O)N(CC)c1cc(O)ccc1C)c1ccccc1

InChI:

InChI=1/C18H21NO4S/c1-3-19(17-13-15(20)10-9-14(17)2)18(21)11-12-24(22,23)16-7-5-4-6-8-16/h4-10,13,20H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.892 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -3.42366	SlogP: 2.91752	Reactive groups: 0

Topological Properties
Globularity: 0.108456	Sterimol/B1: 2.34236	Sterimol/B2: 3.42186	Sterimol/B3: 5.05643
Sterimol/B4: 8.11069	Sterimol/L: 16.7023

Surface and Volume Properties
Accessible surface: 596.542	Positive charged surface: 330.383	Negative charged surface: 266.159	Volume: 323.875
Hydrophobic surface: 447.774	Hydrophilic surface: 148.768

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.