MMsINC Database Search


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MMsINC code: MMs00884921

Type: Neutral
Formula: C₁₉H₁₆N₂OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C19H16N2OS/c22-18(21-12-10-14-5-1-2-8-16(14)21)13-23-17-9-3-6-15-7-4-11-20-19(15)17/h1-9,11H,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.744 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -5.06913	SlogP: 3.91617	Reactive groups: 0

Topological Properties
Globularity: 0.00702164	Sterimol/B1: 2.37728	Sterimol/B2: 2.38533	Sterimol/B3: 2.44719
Sterimol/B4: 7.13037	Sterimol/L: 16.7779

Surface and Volume Properties
Accessible surface: 557.476	Positive charged surface: 326.441	Negative charged surface: 225.499	Volume: 305.125
Hydrophobic surface: 477.195	Hydrophilic surface: 80.281

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.