MMsINC Database Search


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MMsINC code: MMs00866890

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C22H22N2O3S/c1-15-6-4-8-19(12-15)23-22(25)18-11-10-17(3)21(14-18)28(26,27)24-20-9-5-7-16(2)13-20/h4-14,24H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4051 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.12502	SlogP: 4.66496	Reactive groups: 0

Topological Properties
Globularity: 0.10436	Sterimol/B1: 3.83285	Sterimol/B2: 5.22557	Sterimol/B3: 5.56867
Sterimol/B4: 5.79234	Sterimol/L: 17.3185

Surface and Volume Properties
Accessible surface: 658.996	Positive charged surface: 358.556	Negative charged surface: 300.439	Volume: 373.375
Hydrophobic surface: 550.202	Hydrophilic surface: 108.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.