MMsINC Database Search


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MMsINC code: MMs01148312

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1CCN(C(=O)c2ccccc2OC)C1c1ccc(OC)cc1OC

InChI:

InChI=1/C19H21NO4S/c1-22-13-8-9-15(17(12-13)24-3)19-20(10-11-25-19)18(21)14-6-4-5-7-16(14)23-2/h4-9,12,19H,10-11H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.378 kcal/mol

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

Topological Properties
Globularity: 0.216328	Sterimol/B1: 2.12463	Sterimol/B2: 5.16092	Sterimol/B3: 5.39055
Sterimol/B4: 8.7203	Sterimol/L: 14.2877

Surface and Volume Properties
Accessible surface: 611.351	Positive charged surface: 451.774	Negative charged surface: 159.577	Volume: 337.875
Hydrophobic surface: 536.427	Hydrophilic surface: 74.924

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.