MMsINC Database Search


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MMsINC code: MMs02520539

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O3S/c1-12-6-8-14(9-7-12)21(19,20)16-11-10-15(18)17-13-4-2-3-5-13/h6-9,13,16H,2-5,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3306 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.70719	SlogP: 1.72222	Reactive groups: 0

Topological Properties
Globularity: 0.0574261	Sterimol/B1: 2.36941	Sterimol/B2: 3.2189	Sterimol/B3: 4.05702
Sterimol/B4: 7.75532	Sterimol/L: 17.2913

Surface and Volume Properties
Accessible surface: 577.781	Positive charged surface: 367.181	Negative charged surface: 210.6	Volume: 296.75
Hydrophobic surface: 456.841	Hydrophilic surface: 120.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.