MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00868441

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

S(=O)(=O)(NCCCCCC(O)=O)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C19H23NO5S/c1-15-7-4-5-8-18(15)25-16-10-12-17(13-11-16)26(23,24)20-14-6-2-3-9-19(21)22/h4-5,7-8,10-13,20H,2-3,6,9,14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0246 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -3.64911	SlogP: 3.71062	Reactive groups: 0

Topological Properties
Globularity: 0.0355693	Sterimol/B1: 2.19049	Sterimol/B2: 2.9606	Sterimol/B3: 4.11737
Sterimol/B4: 8.88016	Sterimol/L: 21.0169

Surface and Volume Properties
Accessible surface: 672.829	Positive charged surface: 405.958	Negative charged surface: 266.871	Volume: 349.375
Hydrophobic surface: 490.256	Hydrophilic surface: 182.573

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00868442
CHEMDIV-ZINC01795975