MMsINC Database Search


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MMsINC code: MMs02723043

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)NC2CC2)cc1

InChI:

InChI=1/C19H22N2O4S/c22-19(21-16-6-7-16)14-25-17-8-10-18(11-9-17)26(23,24)20-13-12-15-4-2-1-3-5-15/h1-5,8-11,16,20H,6-7,12-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8629 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.82756	SlogP: 1.86497	Reactive groups: 0

Topological Properties
Globularity: 0.0476531	Sterimol/B1: 2.5544	Sterimol/B2: 3.64143	Sterimol/B3: 3.99432
Sterimol/B4: 10.2922	Sterimol/L: 18.346

Surface and Volume Properties
Accessible surface: 679.749	Positive charged surface: 391.704	Negative charged surface: 288.045	Volume: 348.625
Hydrophobic surface: 492.114	Hydrophilic surface: 187.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.