MMsINC Database Search


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MMsINC code: MMs00187176

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C17H18N2O4S/c20-15-7-4-6-14(12-15)18-17(21)13-5-3-8-16(11-13)24(22,23)19-9-1-2-10-19/h3-8,11-12,20H,1-2,9-10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6425 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.45886	SlogP: 2.429	Reactive groups: 0

Topological Properties
Globularity: 0.0516381	Sterimol/B1: 2.34558	Sterimol/B2: 2.90895	Sterimol/B3: 5.27691
Sterimol/B4: 7.93259	Sterimol/L: 16.6981

Surface and Volume Properties
Accessible surface: 584.389	Positive charged surface: 346.498	Negative charged surface: 237.892	Volume: 309.375
Hydrophobic surface: 436.369	Hydrophilic surface: 148.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.