MMsINC Database Search


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MMsINC code: MMs03180067

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC)c(cc1)C

InChI:

InChI=1/C13H18N2O4S/c1-10-3-4-11(9-12(10)13(16)14-2)20(17,18)15-5-7-19-8-6-15/h3-4,9H,5-8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2184 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.20997	SlogP: 0.37552	Reactive groups: 0

Topological Properties
Globularity: 0.0698095	Sterimol/B1: 2.29938	Sterimol/B2: 2.97366	Sterimol/B3: 4.69184
Sterimol/B4: 7.56805	Sterimol/L: 13.3576

Surface and Volume Properties
Accessible surface: 509.404	Positive charged surface: 365.943	Negative charged surface: 143.462	Volume: 266.125
Hydrophobic surface: 403.665	Hydrophilic surface: 105.739

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.