MMsINC Database Search


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MMsINC code: MMs02750140

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C22H22N2O4S/c1-28-20-9-5-8-18(16-20)22(25)24-19-10-12-21(13-11-19)29(26,27)23-15-14-17-6-3-2-4-7-17/h2-13,16,23H,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0498 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.0726	SlogP: 3.46847	Reactive groups: 0

Topological Properties
Globularity: 0.030816	Sterimol/B1: 3.09022	Sterimol/B2: 4.25667	Sterimol/B3: 5.29778
Sterimol/B4: 6.60159	Sterimol/L: 21.4038

Surface and Volume Properties
Accessible surface: 703.918	Positive charged surface: 406.241	Negative charged surface: 297.677	Volume: 382.5
Hydrophobic surface: 572.364	Hydrophilic surface: 131.554

Pharmacophoric Properties
Hydrogen bond donors: 2	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.