MMsINC Database Search


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MMsINC code: MMs00909505

Type: Neutral
Formula: C₁₈H₂₂N₂OS

SMILES:

S(CCc1ncccc1)CCC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C18H22N2OS/c1-14-6-5-7-15(2)18(14)20-17(21)10-13-22-12-9-16-8-3-4-11-19-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8089 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -3.50586	SlogP: 4.00291	Reactive groups: 0

Topological Properties
Globularity: 0.035853	Sterimol/B1: 2.31236	Sterimol/B2: 2.71278	Sterimol/B3: 4.05685
Sterimol/B4: 6.52515	Sterimol/L: 19.0747

Surface and Volume Properties
Accessible surface: 611.362	Positive charged surface: 400.072	Negative charged surface: 211.29	Volume: 321.125
Hydrophobic surface: 544.333	Hydrophilic surface: 67.029

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.