MMsINC Database Search


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MMsINC code: MMs03177919

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC)c1ccc(OCC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-17-16(19)13-6-5-11-18(12-13)23(20,21)15-9-7-14(8-10-15)22-4-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.625 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.48467	SlogP: 1.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0520794	Sterimol/B1: 2.72193	Sterimol/B2: 2.83675	Sterimol/B3: 5.05811
Sterimol/B4: 6.08861	Sterimol/L: 19.5161

Surface and Volume Properties
Accessible surface: 603.935	Positive charged surface: 408.551	Negative charged surface: 195.384	Volume: 319.125
Hydrophobic surface: 459.084	Hydrophilic surface: 144.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.