MMsINC Database Search


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MMsINC code: MMs02476603

Type: Neutral
Formula: C₁₅H₁₉NO₅S₂

SMILES:

S1CCOC(=O)c2nc(ccc2)C(OCCSCCOCC1)=O

InChI:

InChI=1/C15H19NO5S2/c17-14-12-2-1-3-13(16-12)15(18)21-7-11-23-9-5-19-4-8-22-10-6-20-14/h1-3H,4-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.071 kcal/mol

Physical Properties
Molecular Weight: 357.451 g/mol	logS: -3.47128	SlogP: 1.8918	Reactive groups: 0

Topological Properties
Globularity: 0.0388524	Sterimol/B1: 2.70227	Sterimol/B2: 3.02595	Sterimol/B3: 5.65158
Sterimol/B4: 6.36895	Sterimol/L: 14.7082

Surface and Volume Properties
Accessible surface: 574.019	Positive charged surface: 402.867	Negative charged surface: 171.152	Volume: 318.875
Hydrophobic surface: 414.633	Hydrophilic surface: 159.386

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: no related molecules available.