MMsINC Database Search


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MMsINC code: MMs00797811

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

S(CC)c1ccccc1C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C20H22N2OS/c1-3-24-19-7-5-4-6-16(19)20(23)21-11-10-15-13-22-18-9-8-14(2)12-17(15)18/h4-9,12-13,22H,3,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4157 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -5.47281	SlogP: 4.56079	Reactive groups: 0

Topological Properties
Globularity: 0.106248	Sterimol/B1: 2.18986	Sterimol/B2: 3.39725	Sterimol/B3: 5.92078
Sterimol/B4: 8.48665	Sterimol/L: 16.9543

Surface and Volume Properties
Accessible surface: 639.721	Positive charged surface: 396.879	Negative charged surface: 238.404	Volume: 339.75
Hydrophobic surface: 510.352	Hydrophilic surface: 129.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.