MMsINC Database Search


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MMsINC code: MMs00210518

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H22N2O4S/c25-22(17-28-20-11-10-18-6-4-5-7-19(18)16-20)23-12-14-24(15-13-23)29(26,27)21-8-2-1-3-9-21/h1-11,16H,12-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.115 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.23646	SlogP: 2.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0492737	Sterimol/B1: 2.38005	Sterimol/B2: 3.14731	Sterimol/B3: 5.85696
Sterimol/B4: 6.97897	Sterimol/L: 20.1888

Surface and Volume Properties
Accessible surface: 669.999	Positive charged surface: 378.154	Negative charged surface: 281.276	Volume: 377.5
Hydrophobic surface: 575.575	Hydrophilic surface: 94.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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.