MMsINC Database Search


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MMsINC code: MMs02770682

Type: Neutral
Formula: C₂₂H₁₈N₂OS

SMILES:

s1cccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccccc1

InChI:

InChI=1/C22H18N2OS/c25-22(19-11-6-14-26-19)24-13-12-17-16-9-4-5-10-18(16)23-20(17)21(24)15-7-2-1-3-8-15/h1-11,14,21,23H,12-13H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.105 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -5.39418	SlogP: 5.11277	Reactive groups: 0

Topological Properties
Globularity: 0.308465	Sterimol/B1: 2.52854	Sterimol/B2: 4.66344	Sterimol/B3: 4.76945
Sterimol/B4: 8.76551	Sterimol/L: 14.9307

Surface and Volume Properties
Accessible surface: 589.067	Positive charged surface: 305.87	Negative charged surface: 277.43	Volume: 342.375
Hydrophobic surface: 545.351	Hydrophilic surface: 43.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.