MMsINC Database Search


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MMsINC code: MMs01626330

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C#N)c1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C18H20N2O2S/c1-13-8-9-15(18(2,3)4)11-17(13)23(21,22)20-16-7-5-6-14(10-16)12-19/h5-11,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5686 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.5777	SlogP: 3.965	Reactive groups: 0

Topological Properties
Globularity: 0.259899	Sterimol/B1: 2.31854	Sterimol/B2: 4.90146	Sterimol/B3: 5.17618
Sterimol/B4: 8.365	Sterimol/L: 12.9966

Surface and Volume Properties
Accessible surface: 546.415	Positive charged surface: 298.466	Negative charged surface: 247.949	Volume: 315.125
Hydrophobic surface: 347.158	Hydrophilic surface: 199.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.