MMsINC Database Search


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MMsINC code: MMs00539083

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

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

InChI:

InChI=1/C19H23NO4S/c1-4-24-19(21)13-18(16-9-5-14(2)6-10-16)20-25(22,23)17-11-7-15(3)8-12-17/h5-12,18,20H,4,13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6046 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.5559	SlogP: 3.37174	Reactive groups: 1

Topological Properties
Globularity: 0.127553	Sterimol/B1: 2.13465	Sterimol/B2: 3.37418	Sterimol/B3: 5.52561
Sterimol/B4: 9.65035	Sterimol/L: 15.9522

Surface and Volume Properties
Accessible surface: 621.363	Positive charged surface: 385.498	Negative charged surface: 235.864	Volume: 344
Hydrophobic surface: 513.169	Hydrophilic surface: 108.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.