MMsINC Database Search


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MMsINC code: MMs00127811

Type: Neutral
Formula: C₁₆H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H23NO5S/c1-3-21-14-5-7-15(8-6-14)23(19,20)17-11-9-13(10-12-17)16(18)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6264 kcal/mol

Physical Properties
Molecular Weight: 341.428 g/mol	logS: -2.72027	SlogP: 2.0491	Reactive groups: 0

Topological Properties
Globularity: 0.120511	Sterimol/B1: 2.57208	Sterimol/B2: 3.9433	Sterimol/B3: 4.3746
Sterimol/B4: 8.74428	Sterimol/L: 16.2308

Surface and Volume Properties
Accessible surface: 594.64	Positive charged surface: 402.646	Negative charged surface: 191.994	Volume: 319.5
Hydrophobic surface: 451.312	Hydrophilic surface: 143.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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.