MMsINC Database Search


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MMsINC code: MMs01449674

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C19H22N2O4S/c1-25-17-6-4-5-15(13-17)14-20-19(22)16-7-9-18(10-8-16)26(23,24)21-11-2-3-12-21/h4-10,13H,2-3,11-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.808 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.81523	SlogP: 2.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0720601	Sterimol/B1: 2.75538	Sterimol/B2: 3.13959	Sterimol/B3: 5.7259
Sterimol/B4: 6.54388	Sterimol/L: 18.5307

Surface and Volume Properties
Accessible surface: 650.247	Positive charged surface: 420.38	Negative charged surface: 229.867	Volume: 346.875
Hydrophobic surface: 533.601	Hydrophilic surface: 116.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.