MMsINC Database Search


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MMsINC code: MMs00239481

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1nc2cc(ccc2cc1CC)C

InChI:

InChI=1/C22H24N2O2S/c1-4-17-12-18-8-5-15(2)11-20(18)24-22(17)27-14-21(25)23-13-16-6-9-19(26-3)10-7-16/h5-12H,4,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6127 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -6.44654	SlogP: 4.78909	Reactive groups: 0

Topological Properties
Globularity: 0.0322955	Sterimol/B1: 2.5495	Sterimol/B2: 3.36073	Sterimol/B3: 4.14156
Sterimol/B4: 10.6362	Sterimol/L: 19.2995

Surface and Volume Properties
Accessible surface: 706.858	Positive charged surface: 463.782	Negative charged surface: 237.108	Volume: 378.25
Hydrophobic surface: 582.323	Hydrophilic surface: 124.535

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.