MMsINC Database Search


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MMsINC code: MMs00789511

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)N(CC)c1ccccc1

InChI:

InChI=1/C20H18N2O2S/c1-2-22(17-7-4-3-5-8-17)20(24)15-10-12-16(13-11-15)21-19(23)18-9-6-14-25-18/h3-14H,2H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.967 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.35275	SlogP: 4.6671	Reactive groups: 0

Topological Properties
Globularity: 0.0242275	Sterimol/B1: 2.44446	Sterimol/B2: 2.94104	Sterimol/B3: 3.42607
Sterimol/B4: 6.49546	Sterimol/L: 20.0124

Surface and Volume Properties
Accessible surface: 592.046	Positive charged surface: 304.359	Negative charged surface: 287.687	Volume: 329.25
Hydrophobic surface: 508.493	Hydrophilic surface: 83.553

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.