MMsINC Database Search


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MMsINC code: MMs00538196

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

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

InChI:

InChI=1/C19H23NO5S/c1-4-25-19(21)13-18(15-7-5-14(2)6-8-15)20-26(22,23)17-11-9-16(24-3)10-12-17/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)=41.6885 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -4.13236	SlogP: 3.07192	Reactive groups: 1

Topological Properties
Globularity: 0.151406	Sterimol/B1: 2.19412	Sterimol/B2: 3.0483	Sterimol/B3: 6.14299
Sterimol/B4: 10.2278	Sterimol/L: 16.1817

Surface and Volume Properties
Accessible surface: 634.084	Positive charged surface: 415.436	Negative charged surface: 218.648	Volume: 352.5
Hydrophobic surface: 515.827	Hydrophilic surface: 118.257

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.