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MMsINC code: MMs02110881

Type: Neutral
Formula: C₂₂H₃₀O₃S

SMILES:

S(C(CC(=O)c1ccc(cc1)C1CCCCC1)C(O)=O)C1CCCCC1

InChI:

InChI=1/C22H30O3S/c23-20(15-21(22(24)25)26-19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h11-14,16,19,21H,1-10,15H2,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4246 kcal/mol

Physical Properties
Molecular Weight: 374.545 g/mol	logS: -6.97855	SlogP: 5.8262	Reactive groups: 0

Topological Properties
Globularity: 0.0430917	Sterimol/B1: 2.46487	Sterimol/B2: 3.18048	Sterimol/B3: 4.45709
Sterimol/B4: 7.30579	Sterimol/L: 20.4416

Surface and Volume Properties
Accessible surface: 655.398	Positive charged surface: 458.006	Negative charged surface: 197.392	Volume: 375.5
Hydrophobic surface: 535.347	Hydrophilic surface: 120.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02110882
KEYORGANICS-ZINC02570987