MMsINC Database Search


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MMsINC code: MMs01325140

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(CC)CO

InChI:

InChI=1/C16H24N2O4S/c1-2-14(12-19)17-16(20)13-6-8-15(9-7-13)23(21,22)18-10-4-3-5-11-18/h6-9,14,19H,2-5,10-12H2,1H3,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4065 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.52516	SlogP: 1.3619	Reactive groups: 0

Topological Properties
Globularity: 0.0649031	Sterimol/B1: 2.47214	Sterimol/B2: 2.54873	Sterimol/B3: 5.26433
Sterimol/B4: 6.86653	Sterimol/L: 16.9688

Surface and Volume Properties
Accessible surface: 591.775	Positive charged surface: 399.728	Negative charged surface: 192.047	Volume: 318.5
Hydrophobic surface: 440.655	Hydrophilic surface: 151.12

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.