MMsINC Database Search


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MMsINC code: MMs00908147

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C22H28N2O4S/c1-3-28-21-7-5-4-6-19(21)16-23-22(25)18-12-14-24(15-13-18)29(26,27)20-10-8-17(2)9-11-20/h4-11,18H,3,12-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9565 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.39928	SlogP: 3.37722	Reactive groups: 0

Topological Properties
Globularity: 0.11033	Sterimol/B1: 2.38857	Sterimol/B2: 4.17471	Sterimol/B3: 4.69007
Sterimol/B4: 9.21116	Sterimol/L: 16.8037

Surface and Volume Properties
Accessible surface: 699.297	Positive charged surface: 446.686	Negative charged surface: 252.611	Volume: 397.625
Hydrophobic surface: 574.057	Hydrophilic surface: 125.24

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.