MMsINC Database Search


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MMsINC code: MMs00114698

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O3S/c1-11-8-12(2)10-17(9-11)21(19,20)15-6-4-14(5-7-15)16-13(3)18/h4-7,11-12H,8-10H2,1-3H3,(H,16,18)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5647 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.66558	SlogP: 2.3116	Reactive groups: 0

Topological Properties
Globularity: 0.0663555	Sterimol/B1: 2.32485	Sterimol/B2: 2.70185	Sterimol/B3: 4.9259
Sterimol/B4: 7.39874	Sterimol/L: 16.3547

Surface and Volume Properties
Accessible surface: 548.681	Positive charged surface: 350.729	Negative charged surface: 197.952	Volume: 293.75
Hydrophobic surface: 403.377	Hydrophilic surface: 145.304

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