MMsINC Database Search


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MMsINC code: MMs02777949

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C22H16N2O2S/c25-27(26,24-18-12-16-6-2-4-8-22(16)23-14-18)19-9-10-21-17(13-19)11-15-5-1-3-7-20(15)21/h1-10,12-14,24H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4307 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -6.53252	SlogP: 4.60677	Reactive groups: 0

Topological Properties
Globularity: 0.138762	Sterimol/B1: 2.50709	Sterimol/B2: 2.92545	Sterimol/B3: 5.1877
Sterimol/B4: 9.11301	Sterimol/L: 15.26

Surface and Volume Properties
Accessible surface: 601.713	Positive charged surface: 316.626	Negative charged surface: 268.233	Volume: 339
Hydrophobic surface: 501.618	Hydrophilic surface: 100.095

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: 0

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Ions/Tautomers related molecules: no related molecules available.