MMsINC Database Search


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MMsINC code: MMs01315482

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C19H21NO4S/c1-13(14-7-5-4-6-8-14)20-18(21)12-24-19(22)16-10-9-15(25-3)11-17(16)23-2/h4-11,13H,12H2,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5457 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -5.10607	SlogP: 3.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0299176	Sterimol/B1: 2.11568	Sterimol/B2: 3.62821	Sterimol/B3: 5.35176
Sterimol/B4: 7.45738	Sterimol/L: 19.5942

Surface and Volume Properties
Accessible surface: 656.126	Positive charged surface: 401.796	Negative charged surface: 254.33	Volume: 343.75
Hydrophobic surface: 516.625	Hydrophilic surface: 139.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.