MMsINC Database Search


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MMsINC code: MMs00248589

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC1CC1)c1ccc(OC)cc1

InChI:

InChI=1/C17H24N2O4S/c1-23-15-4-6-16(7-5-15)24(21,22)19-10-8-14(9-11-19)17(20)18-12-13-2-3-13/h4-7,13-14H,2-3,8-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7452 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.45896	SlogP: 1.6221	Reactive groups: 0

Topological Properties
Globularity: 0.117123	Sterimol/B1: 2.53634	Sterimol/B2: 3.46935	Sterimol/B3: 4.79807
Sterimol/B4: 8.80691	Sterimol/L: 16.5463

Surface and Volume Properties
Accessible surface: 606.186	Positive charged surface: 416.184	Negative charged surface: 190.002	Volume: 330.625
Hydrophobic surface: 454.179	Hydrophilic surface: 152.007

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.