MMsINC Database Search


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MMsINC code: MMs02716799

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

S(=O)(=O)(n1c2c(cc1-c1[nH]c3c(c1)cccc3)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.28 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -6.26962	SlogP: 5.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0633926	Sterimol/B1: 2.28379	Sterimol/B2: 2.43155	Sterimol/B3: 5.3281
Sterimol/B4: 9.74713	Sterimol/L: 15.5084

Surface and Volume Properties
Accessible surface: 580.988	Positive charged surface: 269.379	Negative charged surface: 300.981	Volume: 342
Hydrophobic surface: 519.33	Hydrophilic surface: 61.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.