MMsINC Database Search


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MMsINC code: MMs01253302

Type: Neutral
Formula: C₁₉H₂₄O₄S

SMILES:

S(Cc1oc(cc1)C(OC)=O)CCOc1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C19H24O4S/c1-13(2)17-7-5-15(11-14(17)3)22-9-10-24-12-16-6-8-18(23-16)19(20)21-4/h5-8,11,13H,9-10,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2016 kcal/mol

Physical Properties
Molecular Weight: 348.463 g/mol	logS: -6.45954	SlogP: 5.07662	Reactive groups: 0

Topological Properties
Globularity: 0.04162	Sterimol/B1: 2.59946	Sterimol/B2: 2.72063	Sterimol/B3: 5.21902
Sterimol/B4: 6.22033	Sterimol/L: 20.6805

Surface and Volume Properties
Accessible surface: 676.758	Positive charged surface: 452.083	Negative charged surface: 224.675	Volume: 346.125
Hydrophobic surface: 533.57	Hydrophilic surface: 143.188

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.