MMsINC Database Search


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MMsINC code: MMs01188162

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H21NO4S/c1-23-16-9-8-14(10-17(16)24-2)19-20(18(22)12-25-19)11-15(21)13-6-4-3-5-7-13/h3-10,15,19,21H,11-12H2,1-2H3/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.23 kcal/mol

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

Topological Properties
Globularity: 0.269515	Sterimol/B1: 2.21683	Sterimol/B2: 3.0215	Sterimol/B3: 7.20685
Sterimol/B4: 9.19729	Sterimol/L: 13.4755

Surface and Volume Properties
Accessible surface: 609.756	Positive charged surface: 405.769	Negative charged surface: 203.987	Volume: 339.75
Hydrophobic surface: 491.817	Hydrophilic surface: 117.939

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.