MMsINC Database Search


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MMsINC code: MMs00877983

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O2S/c1-13-12-15-6-2-3-9-16(15)20(13)23(21,22)17-10-4-7-14-8-5-11-19-18(14)17/h2-11,13H,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0393 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.22192	SlogP: 3.37467	Reactive groups: 0

Topological Properties
Globularity: 0.190095	Sterimol/B1: 2.50999	Sterimol/B2: 2.98885	Sterimol/B3: 5.08192
Sterimol/B4: 7.9642	Sterimol/L: 13.0063

Surface and Volume Properties
Accessible surface: 517.777	Positive charged surface: 289.495	Negative charged surface: 223.024	Volume: 297.125
Hydrophobic surface: 451.068	Hydrophilic surface: 66.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.