MMsINC Database Search


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MMsINC code: MMs00074728

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(OCC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-2-20-12-3-5-13(6-4-12)21(18,19)16-9-7-11(8-10-16)14(15)17/h3-6,11H,2,7-10H2,1H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.483 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.26345	SlogP: 0.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0687396	Sterimol/B1: 2.48298	Sterimol/B2: 3.67277	Sterimol/B3: 4.44585
Sterimol/B4: 5.65152	Sterimol/L: 17.6288

Surface and Volume Properties
Accessible surface: 539.206	Positive charged surface: 353.284	Negative charged surface: 185.923	Volume: 282.5
Hydrophobic surface: 356.997	Hydrophilic surface: 182.209

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.