MMsINC Database Search


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MMsINC code: MMs02999029

Type: Neutral
Formula: C₁₅H₂₂O₄S

SMILES:

S(=O)(=O)(C(CCCCCC)(C(O)=O)C)c1ccccc1

InChI:

InChI=1/C15H22O4S/c1-3-4-5-9-12-15(2,14(16)17)20(18,19)13-10-7-6-8-11-13/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,16,17)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.519 kcal/mol

Physical Properties
Molecular Weight: 298.403 g/mol	logS: -4.43848	SlogP: 3.274	Reactive groups: 0

Topological Properties
Globularity: 0.0745029	Sterimol/B1: 3.32171	Sterimol/B2: 3.57854	Sterimol/B3: 4.7846
Sterimol/B4: 5.48113	Sterimol/L: 16.9195

Surface and Volume Properties
Accessible surface: 525.678	Positive charged surface: 325.427	Negative charged surface: 200.251	Volume: 285
Hydrophobic surface: 384.747	Hydrophilic surface: 140.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02999030
PUBCHEM-ZINC03132174