MMsINC Database Search


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MMsINC code: MMs00077792

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O2S/c21-23(22,17-9-3-7-15-8-4-11-19-18(15)17)20-12-10-14-5-1-2-6-16(14)13-20/h1-9,11H,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1244 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -3.83875	SlogP: 3.24817	Reactive groups: 0

Topological Properties
Globularity: 0.0726599	Sterimol/B1: 2.50714	Sterimol/B2: 4.65688	Sterimol/B3: 4.8736
Sterimol/B4: 5.13139	Sterimol/L: 15.0555

Surface and Volume Properties
Accessible surface: 523.752	Positive charged surface: 298.106	Negative charged surface: 220.521	Volume: 297.625
Hydrophobic surface: 462.92	Hydrophilic surface: 60.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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.