MMsINC Database Search


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MMsINC code: MMs01983225

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C19H23NO4S/c1-14-6-4-5-7-19(14)24-17-8-10-18(11-9-17)25(21,22)20-12-15(2)23-16(3)13-20/h4-11,15-16H,12-13H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1006 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.18752	SlogP: 3.58522	Reactive groups: 0

Topological Properties
Globularity: 0.0806303	Sterimol/B1: 1.969	Sterimol/B2: 4.78969	Sterimol/B3: 4.83323
Sterimol/B4: 6.824	Sterimol/L: 17.5813

Surface and Volume Properties
Accessible surface: 625.207	Positive charged surface: 387.907	Negative charged surface: 237.3	Volume: 343
Hydrophobic surface: 520.526	Hydrophilic surface: 104.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.