MMsINC Database Search


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MMsINC code: MMs01224178

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0952 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.55991	SlogP: 1.9598	Reactive groups: 0

Topological Properties
Globularity: 0.0344168	Sterimol/B1: 3.01163	Sterimol/B2: 3.39138	Sterimol/B3: 4.38946
Sterimol/B4: 7.03616	Sterimol/L: 17.3649

Surface and Volume Properties
Accessible surface: 567.722	Positive charged surface: 346.3	Negative charged surface: 221.422	Volume: 310.625
Hydrophobic surface: 463.438	Hydrophilic surface: 104.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.