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MMsINC code: MMs00576906

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCCc1occc1)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C16H18N2O4S/c19-16-10-13(11-17-16)12-3-5-15(6-4-12)23(20,21)18-8-7-14-2-1-9-22-14/h1-6,9,13,18H,7-8,10-11H2,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4378 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.91672	SlogP: 1.40407	Reactive groups: 0

Topological Properties
Globularity: 0.0728921	Sterimol/B1: 2.83291	Sterimol/B2: 3.38534	Sterimol/B3: 3.83792
Sterimol/B4: 8.64695	Sterimol/L: 15.7272

Surface and Volume Properties
Accessible surface: 579.002	Positive charged surface: 330.403	Negative charged surface: 248.599	Volume: 299
Hydrophobic surface: 399.129	Hydrophilic surface: 179.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.