MMsINC Database Search


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MMsINC code: MMs00538941

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(OCC)cc1)Cc1ccccc1

InChI:

InChI=1/C20H25NO5S/c1-3-25-18-12-10-17(11-13-18)19(14-20(22)26-4-2)21-27(23,24)15-16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.515 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -3.92969	SlogP: 3.5611	Reactive groups: 1

Topological Properties
Globularity: 0.0786899	Sterimol/B1: 2.17609	Sterimol/B2: 3.52629	Sterimol/B3: 4.84497
Sterimol/B4: 11.8327	Sterimol/L: 18.3263

Surface and Volume Properties
Accessible surface: 692.361	Positive charged surface: 435.009	Negative charged surface: 257.352	Volume: 371.125
Hydrophobic surface: 548.974	Hydrophilic surface: 143.387

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.