MMsINC Database Search


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MMsINC code: MMs00499658

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CC1=O)c1ccccc1)c1cc(ccc1)C(=O)N

InChI:

InChI=1/C17H16N2O4S/c18-17(21)13-7-4-8-15(9-13)24(22,23)19-11-14(10-16(19)20)12-5-2-1-3-6-12/h1-9,14H,10-11H2,(H2,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6233 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.69088	SlogP: 1.4903	Reactive groups: 0

Topological Properties
Globularity: 0.124244	Sterimol/B1: 2.54672	Sterimol/B2: 3.67297	Sterimol/B3: 4.45708
Sterimol/B4: 7.32062	Sterimol/L: 15.9281

Surface and Volume Properties
Accessible surface: 560.056	Positive charged surface: 289.721	Negative charged surface: 270.334	Volume: 302.5
Hydrophobic surface: 367.696	Hydrophilic surface: 192.36

Pharmacophoric Properties
Hydrogen bond donors: 1	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.