MMsINC Database Search


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MMsINC code: MMs00932158

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16N2O2S/c24-26(25,17-11-5-2-6-12-17)20-15-22-19-14-8-7-13-18(19)21(20)23-16-9-3-1-4-10-16/h1-15H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.111 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -5.55829	SlogP: 4.8112	Reactive groups: 0

Topological Properties
Globularity: 0.145271	Sterimol/B1: 2.337	Sterimol/B2: 2.63009	Sterimol/B3: 5.50995
Sterimol/B4: 9.30646	Sterimol/L: 13.8668

Surface and Volume Properties
Accessible surface: 551.011	Positive charged surface: 277.826	Negative charged surface: 268.643	Volume: 329.25
Hydrophobic surface: 464.062	Hydrophilic surface: 86.949

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.