MMsINC Database Search


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MMsINC code: MMs01124311

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1CCN(C(=O)c2ccccc2OC)C1c1cc(OC)cc(OC)c1

InChI:

InChI=1/C19H21NO4S/c1-22-14-10-13(11-15(12-14)23-2)19-20(8-9-25-19)18(21)16-6-4-5-7-17(16)24-3/h4-7,10-12,19H,8-9H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.904 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.36551	SlogP: 3.6957	Reactive groups: 0

Topological Properties
Globularity: 0.213669	Sterimol/B1: 2.20033	Sterimol/B2: 3.58365	Sterimol/B3: 6.51965
Sterimol/B4: 8.71658	Sterimol/L: 15.3814

Surface and Volume Properties
Accessible surface: 610.58	Positive charged surface: 446.776	Negative charged surface: 163.804	Volume: 338.625
Hydrophobic surface: 524.083	Hydrophilic surface: 86.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.