MMsINC Database Search


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MMsINC code: MMs01653995

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

s1c(C)c(C)c(C(=O)NCc2ccc(OC)cc2)c1-n1cccc1

InChI:

InChI=1/C19H20N2O2S/c1-13-14(2)24-19(21-10-4-5-11-21)17(13)18(22)20-12-15-6-8-16(23-3)9-7-15/h4-11H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4655 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.94925	SlogP: 4.36064	Reactive groups: 0

Topological Properties
Globularity: 0.106956	Sterimol/B1: 2.24349	Sterimol/B2: 3.68941	Sterimol/B3: 4.37497
Sterimol/B4: 9.64926	Sterimol/L: 16.4582

Surface and Volume Properties
Accessible surface: 599.278	Positive charged surface: 340.436	Negative charged surface: 258.842	Volume: 330.625
Hydrophobic surface: 520.322	Hydrophilic surface: 78.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.