MMsINC Database Search


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MMsINC code: MMs00761389

Type: Neutral
Formula: C₁₉H₂₇NO₅S

SMILES:

S(CCCCCN1CCOCC1)c1cc(OC(=O)C)ccc1OC(=O)C

InChI:

InChI=1/C19H27NO5S/c1-15(21)24-17-6-7-18(25-16(2)22)19(14-17)26-13-5-3-4-8-20-9-11-23-12-10-20/h6-7,14H,3-5,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2557 kcal/mol

Physical Properties
Molecular Weight: 381.493 g/mol	logS: -3.908	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0300543	Sterimol/B1: 1.969	Sterimol/B2: 2.98004	Sterimol/B3: 3.63858
Sterimol/B4: 11.674	Sterimol/L: 18.3766

Surface and Volume Properties
Accessible surface: 700.895	Positive charged surface: 500.684	Negative charged surface: 200.211	Volume: 369
Hydrophobic surface: 584.127	Hydrophilic surface: 116.768

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

MMs00761390
CHEMBRIDGE-ZINC04084779