MMsINC Database Search


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MMsINC code: MMs00177751

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H24N2O4S/c1-12-11-15(5-6-16(12)23-2)24(21,22)19-9-7-13(8-10-19)17(20)18-14-3-4-14/h5-6,11,13-14H,3-4,7-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8855 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.5431	SlogP: 1.68292	Reactive groups: 0

Topological Properties
Globularity: 0.170572	Sterimol/B1: 2.17544	Sterimol/B2: 3.33488	Sterimol/B3: 6.28822
Sterimol/B4: 7.27641	Sterimol/L: 15.4708

Surface and Volume Properties
Accessible surface: 607.867	Positive charged surface: 420.246	Negative charged surface: 187.62	Volume: 331
Hydrophobic surface: 462.925	Hydrophilic surface: 144.942

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.