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MMsINC code: MMs02110882

Type: Ionized
Formula: C₂₂H₂₉O₃S-

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)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9945 kcal/mol

Physical Properties
Molecular Weight: 373.537 g/mol	logS: -7.239	SlogP: 4.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0506342	Sterimol/B1: 2.33912	Sterimol/B2: 3.1328	Sterimol/B3: 5.39634
Sterimol/B4: 5.67425	Sterimol/L: 20.3534

Surface and Volume Properties
Accessible surface: 661.97	Positive charged surface: 449.043	Negative charged surface: 212.926	Volume: 375.75
Hydrophobic surface: 543.197	Hydrophilic surface: 118.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02110881
KEYORGANICS-ZINC02570987