MMsINC Database Search


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MMsINC code: MMs00162726

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

s1cccc1C(=O)N1CCC(CC1)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C19H22N2O4S/c1-24-14-5-6-16(25-2)15(12-14)20-18(22)13-7-9-21(10-8-13)19(23)17-4-3-11-26-17/h3-6,11-13H,7-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.663 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.63774	SlogP: 3.2562	Reactive groups: 0

Topological Properties
Globularity: 0.116433	Sterimol/B1: 2.5593	Sterimol/B2: 3.71852	Sterimol/B3: 5.81501
Sterimol/B4: 9.00692	Sterimol/L: 16.6449

Surface and Volume Properties
Accessible surface: 634.128	Positive charged surface: 435.676	Negative charged surface: 198.452	Volume: 344
Hydrophobic surface: 555.21	Hydrophilic surface: 78.918

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.