MMsINC Database Search


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MMsINC code: MMs01346624

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H24N2O3S/c1-19(2)23(21,22)16-10-8-15(9-11-16)17(20)18-13-12-14-6-4-3-5-7-14/h6,8-11H,3-5,7,12-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7892 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.41192	SlogP: 2.5572	Reactive groups: 0

Topological Properties
Globularity: 0.0463468	Sterimol/B1: 1.969	Sterimol/B2: 3.45038	Sterimol/B3: 4.32285
Sterimol/B4: 6.31511	Sterimol/L: 19.4507

Surface and Volume Properties
Accessible surface: 611.274	Positive charged surface: 426.842	Negative charged surface: 184.432	Volume: 323.625
Hydrophobic surface: 499.845	Hydrophilic surface: 111.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.