MMsINC Database Search


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MMsINC code: MMs02048756

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1Nc1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C22H18N2O3S/c1-27-17-9-7-8-16(14-17)24-22-19-12-5-6-13-20(19)23-15-21(22)28(25,26)18-10-3-2-4-11-18/h2-15H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.123 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -5.60867	SlogP: 4.8198	Reactive groups: 0

Topological Properties
Globularity: 0.147703	Sterimol/B1: 2.34252	Sterimol/B2: 2.78006	Sterimol/B3: 5.26138
Sterimol/B4: 9.6833	Sterimol/L: 14.1589

Surface and Volume Properties
Accessible surface: 592.624	Positive charged surface: 332.932	Negative charged surface: 255.252	Volume: 353.625
Hydrophobic surface: 494.504	Hydrophilic surface: 98.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.