MMsINC Database Search


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MMsINC code: MMs01387042

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1CC1C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H24N2O4S/c1-3-23-14-4-6-15(7-5-14)24(21,22)19-10-8-18(9-11-19)17(20)16-12-13(16)2/h4-7,13,16H,3,8-12H2,1-2H3/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1868 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.71553	SlogP: 1.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0749446	Sterimol/B1: 2.50509	Sterimol/B2: 3.31938	Sterimol/B3: 4.73045
Sterimol/B4: 7.14796	Sterimol/L: 19.2394

Surface and Volume Properties
Accessible surface: 617.025	Positive charged surface: 412.48	Negative charged surface: 204.545	Volume: 330.625
Hydrophobic surface: 489.285	Hydrophilic surface: 127.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.