MMsINC Database Search


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MMsINC code: MMs02026797

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1cc2c(cc1)cccc2)\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2O2S/c1-18-11-15-23(16-12-18)29(27,28)26-24(20-8-3-2-4-9-20)25-22-14-13-19-7-5-6-10-21(19)17-22/h2-17H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.659 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -7.84839	SlogP: 5.39582	Reactive groups: 0

Topological Properties
Globularity: 0.0741964	Sterimol/B1: 3.27799	Sterimol/B2: 3.82357	Sterimol/B3: 4.48144
Sterimol/B4: 8.08465	Sterimol/L: 18.801

Surface and Volume Properties
Accessible surface: 678.885	Positive charged surface: 345.664	Negative charged surface: 321.857	Volume: 379.125
Hydrophobic surface: 616.383	Hydrophilic surface: 62.502

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.