MMsINC Database Search


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MMsINC code: MMs00985659

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NC1CCCC1

InChI:

InChI=1/C19H24N2O4S/c1-13-7-3-6-10-16(13)19-21-17(14(2)25-19)11-26(23,24)12-18(22)20-15-8-4-5-9-15/h3,6-7,10,15H,4-5,8-9,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.795 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -5.03852	SlogP: 3.19844	Reactive groups: 0

Topological Properties
Globularity: 0.0571981	Sterimol/B1: 2.48432	Sterimol/B2: 4.64353	Sterimol/B3: 5.05803
Sterimol/B4: 5.74866	Sterimol/L: 20.0677

Surface and Volume Properties
Accessible surface: 663.009	Positive charged surface: 424.436	Negative charged surface: 238.574	Volume: 355.25
Hydrophobic surface: 561.302	Hydrophilic surface: 101.707

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.