MMsINC Database Search


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MMsINC code: MMs00086732

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1ccccc1O

InChI:

InChI=1/C17H18N2O4S/c20-16-9-2-1-8-15(16)18-17(21)13-6-5-7-14(12-13)24(22,23)19-10-3-4-11-19/h1-2,5-9,12,20H,3-4,10-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5035 kcal/mol

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

Topological Properties
Globularity: 0.093527	Sterimol/B1: 2.72156	Sterimol/B2: 3.51124	Sterimol/B3: 5.05783
Sterimol/B4: 7.01581	Sterimol/L: 16.3616

Surface and Volume Properties
Accessible surface: 580.033	Positive charged surface: 345.852	Negative charged surface: 234.181	Volume: 309.625
Hydrophobic surface: 441.906	Hydrophilic surface: 138.127

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.