MMsINC Database Search


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MMsINC code: MMs02349175

Type: Neutral
Formula: C₁₆H₂₄O₄S

SMILES:

S(OC1CCCCCC1c1ccc(OCC)cc1)(=O)(=O)C

InChI:

InChI=1/C16H24O4S/c1-3-19-14-11-9-13(10-12-14)15-7-5-4-6-8-16(15)20-21(2,17)18/h9-12,15-16H,3-8H2,1-2H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.273 kcal/mol

Physical Properties
Molecular Weight: 312.43 g/mol	logS: -3.82238	SlogP: 3.4778	Reactive groups: 0

Topological Properties
Globularity: 0.0994665	Sterimol/B1: 3.23373	Sterimol/B2: 4.21383	Sterimol/B3: 4.63746
Sterimol/B4: 5.92226	Sterimol/L: 15.178

Surface and Volume Properties
Accessible surface: 536.266	Positive charged surface: 353.154	Negative charged surface: 183.112	Volume: 296
Hydrophobic surface: 444.481	Hydrophilic surface: 91.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.