MMsINC Database Search


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MMsINC code: MMs01219310

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C19H21NO4S/c1-23-14-8-9-17(24-2)15(10-14)19-20(18(22)12-25-19)11-16(21)13-6-4-3-5-7-13/h3-10,16,19,21H,11-12H2,1-2H3/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1707 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.11259	SlogP: 3.2024	Reactive groups: 0

Topological Properties
Globularity: 0.330895	Sterimol/B1: 2.16658	Sterimol/B2: 2.46079	Sterimol/B3: 8.12058
Sterimol/B4: 9.51089	Sterimol/L: 13.5578

Surface and Volume Properties
Accessible surface: 597.946	Positive charged surface: 395.221	Negative charged surface: 202.725	Volume: 337.625
Hydrophobic surface: 488.503	Hydrophilic surface: 109.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.