MMsINC Database Search


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MMsINC code: MMs00761390

Type: Ionized
Formula: C₁₉H₂₈NO₅S+

SMILES:

S(CCCCC[NH+]1CCOCC1)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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7675 kcal/mol

Physical Properties
Molecular Weight: 382.501 g/mol	logS: -3.88361	SlogP: 1.7147	Reactive groups: 0

Topological Properties
Globularity: 0.0420927	Sterimol/B1: 2.1494	Sterimol/B2: 3.49315	Sterimol/B3: 4.05163
Sterimol/B4: 11.6063	Sterimol/L: 18.6102

Surface and Volume Properties
Accessible surface: 709.197	Positive charged surface: 504.361	Negative charged surface: 204.836	Volume: 373
Hydrophobic surface: 566.723	Hydrophilic surface: 142.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00761389
CHEMBRIDGE-ZINC04084779