MMsINC Database Search


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MMsINC code: MMs00631916

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(CC(C)=C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C18H16N2OS/c1-13(2)12-22-18-19-16-11-7-6-10-15(16)17(21)20(18)14-8-4-3-5-9-14/h3-11H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8641 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.47034	SlogP: 4.6438	Reactive groups: 0

Topological Properties
Globularity: 0.119209	Sterimol/B1: 2.48689	Sterimol/B2: 2.67482	Sterimol/B3: 4.78529
Sterimol/B4: 9.09966	Sterimol/L: 14.1692

Surface and Volume Properties
Accessible surface: 558.2	Positive charged surface: 320.453	Negative charged surface: 237.746	Volume: 299
Hydrophobic surface: 464.574	Hydrophilic surface: 93.626

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.