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MMsINC code: MMs01527623

Type: Ionized
Formula: C₁₉H₂₅O₄S-

SMILES:

S(CC(OC1CC(CCC1C(C)C)C)=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)/p-1/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0185 kcal/mol

Physical Properties
Molecular Weight: 349.471 g/mol	logS: -6.26287	SlogP: 3.1462	Reactive groups: 1

Topological Properties
Globularity: 0.112516	Sterimol/B1: 2.15459	Sterimol/B2: 3.00159	Sterimol/B3: 5.08988
Sterimol/B4: 8.34458	Sterimol/L: 15.0289

Surface and Volume Properties
Accessible surface: 594.984	Positive charged surface: 359.553	Negative charged surface: 235.431	Volume: 346.125
Hydrophobic surface: 431.055	Hydrophilic surface: 163.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs01527622
ENAMINE-ZINC03885968