MMsINC Database Search


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MMsINC code: MMs00858913

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c2c(CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)C

InChI:

InChI=1/C19H22N2O3S/c1-12(22)20-19-17(15-6-4-3-5-7-16(15)25-19)18(23)21-13-8-10-14(24-2)11-9-13/h8-11H,3-7H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.913 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -5.18374	SlogP: 4.23624	Reactive groups: 0

Topological Properties
Globularity: 0.0540512	Sterimol/B1: 2.44002	Sterimol/B2: 3.33591	Sterimol/B3: 3.63691
Sterimol/B4: 10.2511	Sterimol/L: 17.3681

Surface and Volume Properties
Accessible surface: 613.984	Positive charged surface: 416.686	Negative charged surface: 197.298	Volume: 338.25
Hydrophobic surface: 529.924	Hydrophilic surface: 84.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.