MMsINC Database Search


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MMsINC code: MMs01425101

Type: Neutral
Formula: C₁₈H₂₅NO₅S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OCC(=O)NC1CCCCCCC1)=O

InChI:

InChI=1/C18H25NO5S/c1-25(22,23)16-11-7-8-14(12-16)18(21)24-13-17(20)19-15-9-5-3-2-4-6-10-15/h7-8,11-12,15H,2-6,9-10,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.69 kcal/mol

Physical Properties
Molecular Weight: 367.466 g/mol	logS: -4.58145	SlogP: 2.476	Reactive groups: 0

Topological Properties
Globularity: 0.0435711	Sterimol/B1: 2.57685	Sterimol/B2: 3.22975	Sterimol/B3: 4.98342
Sterimol/B4: 5.55446	Sterimol/L: 19.1061

Surface and Volume Properties
Accessible surface: 631.94	Positive charged surface: 388.727	Negative charged surface: 243.213	Volume: 339.25
Hydrophobic surface: 482.52	Hydrophilic surface: 149.42

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.