MMsINC Database Search


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MMsINC code: MMs01466170

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C22H22N2O4S/c1-16-6-4-8-18(14-16)23-22(25)17-7-5-9-21(15-17)29(26,27)24(2)19-10-12-20(28-3)13-11-19/h4-15H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.365 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.61659	SlogP: 4.08102	Reactive groups: 0

Topological Properties
Globularity: 0.0495468	Sterimol/B1: 3.54396	Sterimol/B2: 4.31442	Sterimol/B3: 4.50226
Sterimol/B4: 6.41481	Sterimol/L: 21.2901

Surface and Volume Properties
Accessible surface: 674.54	Positive charged surface: 415.557	Negative charged surface: 258.984	Volume: 382.75
Hydrophobic surface: 577.921	Hydrophilic surface: 96.619

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.