MMsINC Database Search


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MMsINC code: MMs02963060

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C18H28N2O4S/c1-14(2)17(13-18(21)20-11-5-4-6-12-20)19-25(22,23)16-9-7-15(24-3)8-10-16/h7-10,14,17,19H,4-6,11-13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8677 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -2.70664	SlogP: 2.4007	Reactive groups: 0

Topological Properties
Globularity: 0.225453	Sterimol/B1: 2.37664	Sterimol/B2: 4.38922	Sterimol/B3: 4.43767
Sterimol/B4: 9.9082	Sterimol/L: 13.2684

Surface and Volume Properties
Accessible surface: 605.592	Positive charged surface: 435.927	Negative charged surface: 169.666	Volume: 352.25
Hydrophobic surface: 481.605	Hydrophilic surface: 123.987

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.