MMsINC Database Search


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MMsINC code: MMs02016843

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C15H22N2O4S/c1-10-5-6-11(2)14(9-10)17-15(19)13(16-12(3)18)7-8-22(4,20)21/h5-6,9,13H,7-8H2,1-4H3,(H,16,18)(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0479 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.71423	SlogP: 1.18134	Reactive groups: 0

Topological Properties
Globularity: 0.124116	Sterimol/B1: 2.53281	Sterimol/B2: 4.01972	Sterimol/B3: 5.54819
Sterimol/B4: 6.97538	Sterimol/L: 15.5659

Surface and Volume Properties
Accessible surface: 587.928	Positive charged surface: 348.762	Negative charged surface: 239.167	Volume: 303
Hydrophobic surface: 462.474	Hydrophilic surface: 125.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.