MMsINC Database Search


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MMsINC code: MMs02016838

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1c(cccc1C)C)C

InChI:

InChI=1/C15H22N2O4S/c1-10-6-5-7-11(2)14(10)17-15(19)13(16-12(3)18)8-9-22(4,20)21/h5-7,13H,8-9H2,1-4H3,(H,16,18)(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2847 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.40078	SlogP: 1.18134	Reactive groups: 0

Topological Properties
Globularity: 0.0772302	Sterimol/B1: 2.28884	Sterimol/B2: 3.95147	Sterimol/B3: 4.65743
Sterimol/B4: 6.91864	Sterimol/L: 15.608

Surface and Volume Properties
Accessible surface: 568.245	Positive charged surface: 332.465	Negative charged surface: 235.779	Volume: 304
Hydrophobic surface: 446.095	Hydrophilic surface: 122.15

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.