MMsINC Database Search


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MMsINC code: MMs01667324

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CCC)C1=Nc2c(cccc2)C(=O)N1c1c(cccc1C)C

InChI:

InChI=1/C19H20N2OS/c1-4-12-23-19-20-16-11-6-5-10-15(16)18(22)21(19)17-13(2)8-7-9-14(17)3/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3756 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.80708	SlogP: 5.09454	Reactive groups: 0

Topological Properties
Globularity: 0.249959	Sterimol/B1: 2.52898	Sterimol/B2: 4.74958	Sterimol/B3: 4.7531
Sterimol/B4: 10.8117	Sterimol/L: 12.8051

Surface and Volume Properties
Accessible surface: 575.313	Positive charged surface: 350.809	Negative charged surface: 224.505	Volume: 322
Hydrophobic surface: 515.476	Hydrophilic surface: 59.837

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.