MMsINC Database Search


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MMsINC code: MMs01997882

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(NC(=O)COc1cc(ccc1C(C)C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3293 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -5.79353	SlogP: 3.31074	Reactive groups: 0

Topological Properties
Globularity: 0.109727	Sterimol/B1: 2.46695	Sterimol/B2: 3.79576	Sterimol/B3: 6.7706
Sterimol/B4: 6.9911	Sterimol/L: 16.1838

Surface and Volume Properties
Accessible surface: 641.302	Positive charged surface: 376.408	Negative charged surface: 264.894	Volume: 344.25
Hydrophobic surface: 495.463	Hydrophilic surface: 145.839

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.