MMsINC Database Search


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MMsINC code: MMs01252494

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1649 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.26503	SlogP: 0.8473	Reactive groups: 0

Topological Properties
Globularity: 0.0430685	Sterimol/B1: 2.82591	Sterimol/B2: 3.73443	Sterimol/B3: 4.56371
Sterimol/B4: 6.23016	Sterimol/L: 17.3051

Surface and Volume Properties
Accessible surface: 550.572	Positive charged surface: 373.911	Negative charged surface: 176.661	Volume: 284.75
Hydrophobic surface: 418.072	Hydrophilic surface: 132.5

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.