MMsINC Database Search


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MMsINC code: MMs02476602

Type: Neutral
Formula: C₁₅H₁₉NO₆S

SMILES:

S1CCOCCOC(=O)c2nc(ccc2)C(OCCOCC1)=O

InChI:

InChI=1/C15H19NO6S/c17-14-12-2-1-3-13(16-12)15(18)22-7-5-20-9-11-23-10-8-19-4-6-21-14/h1-3H,4-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.236 kcal/mol

Physical Properties
Molecular Weight: 341.384 g/mol	logS: -2.62204	SlogP: 1.1752	Reactive groups: 0

Topological Properties
Globularity: 0.0466214	Sterimol/B1: 2.85054	Sterimol/B2: 3.02598	Sterimol/B3: 5.60275
Sterimol/B4: 6.31496	Sterimol/L: 14.3875

Surface and Volume Properties
Accessible surface: 563.129	Positive charged surface: 412.613	Negative charged surface: 150.516	Volume: 304.875
Hydrophobic surface: 424.291	Hydrophilic surface: 138.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.