MMsINC Database Search


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MMsINC code: MMs03319074

Type: Ionized
Formula: C₁₈H₂₅O₄S-

SMILES:

S(OC(C(Oc1ccc(cc1)C(C)(C)C)CC#CC)CC)(=O)[O-]

InChI:

InChI=1/C18H26O4S/c1-6-8-9-17(16(7-2)22-23(19)20)21-15-12-10-14(11-13-15)18(3,4)5/h10-13,16-17H,7,9H2,1-5H3,(H,19,20)/p-1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.209 kcal/mol

Physical Properties
Molecular Weight: 337.46 g/mol	logS: -5.6109	SlogP: 3.73421	Reactive groups: 0

Topological Properties
Globularity: 0.0879935	Sterimol/B1: 2.44212	Sterimol/B2: 3.64967	Sterimol/B3: 4.13813
Sterimol/B4: 10.102	Sterimol/L: 15.9378

Surface and Volume Properties
Accessible surface: 611.971	Positive charged surface: 381.477	Negative charged surface: 230.494	Volume: 337
Hydrophobic surface: 420.634	Hydrophilic surface: 191.337

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

MMs03319073
PUBCHEM-ZINC05599089