MMsINC Database Search


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MMsINC code: MMs00343218

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCCO)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O4S/c1-13-5-7-15(8-6-13)23(21,22)18-10-2-4-14(12-18)16(20)17-9-3-11-19/h5-8,14,19H,2-4,9-12H2,1H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1439 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.25302	SlogP: 0.89432	Reactive groups: 0

Topological Properties
Globularity: 0.041095	Sterimol/B1: 2.36251	Sterimol/B2: 2.51382	Sterimol/B3: 5.33785
Sterimol/B4: 7.09935	Sterimol/L: 19.6999

Surface and Volume Properties
Accessible surface: 606.518	Positive charged surface: 403.626	Negative charged surface: 202.893	Volume: 318.125
Hydrophobic surface: 459.882	Hydrophilic surface: 146.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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.