MMsINC Database Search


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MMsINC code: MMs02862981

Type: Neutral
Formula: C₁₄H₃₀O₄S

SMILES:

S(OC(CC(C)C)CCC(CCCC)CC)(O)(=O)=O

InChI:

InChI=1/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0181 kcal/mol

Physical Properties
Molecular Weight: 294.456 g/mol	logS: -5.56059	SlogP: 3.6514	Reactive groups: 0

Topological Properties
Globularity: 0.0689333	Sterimol/B1: 2.44069	Sterimol/B2: 3.22398	Sterimol/B3: 3.45798
Sterimol/B4: 7.81	Sterimol/L: 15.4538

Surface and Volume Properties
Accessible surface: 559.602	Positive charged surface: 388.308	Negative charged surface: 171.295	Volume: 298.75
Hydrophobic surface: 376.727	Hydrophilic surface: 182.875

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02862982
PUBCHEM-ZINC02040984