MMsINC Database Search


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MMsINC code: MMs00894331

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C(CC)C)C(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O4S/c1-4-14(3)17(18(21)19-12-15-6-5-11-24-15)20-25(22,23)16-9-7-13(2)8-10-16/h5-11,14,17,20H,4,12H2,1-3H3,(H,19,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4583 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.63479	SlogP: 2.86382	Reactive groups: 0

Topological Properties
Globularity: 0.230087	Sterimol/B1: 2.1302	Sterimol/B2: 3.3204	Sterimol/B3: 6.20079
Sterimol/B4: 9.95319	Sterimol/L: 13.1234

Surface and Volume Properties
Accessible surface: 617.784	Positive charged surface: 348.481	Negative charged surface: 269.304	Volume: 346.375
Hydrophobic surface: 477.664	Hydrophilic surface: 140.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.