MMsINC Database Search


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MMsINC code: MMs02869118

Type: Neutral
Formula: C₁₉H₂₄O₃S

SMILES:

S(Oc1cc(ccc1C)CC)(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H24O3S/c1-6-15-8-7-14(2)18(13-15)22-23(20,21)17-11-9-16(10-12-17)19(3,4)5/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3272 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -6.6514	SlogP: 4.62259	Reactive groups: 0

Topological Properties
Globularity: 0.105807	Sterimol/B1: 2.39501	Sterimol/B2: 2.42875	Sterimol/B3: 4.98137
Sterimol/B4: 9.37529	Sterimol/L: 14.752

Surface and Volume Properties
Accessible surface: 564.602	Positive charged surface: 328.457	Negative charged surface: 236.145	Volume: 328.125
Hydrophobic surface: 430.064	Hydrophilic surface: 134.538

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

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Ions/Tautomers related molecules: no related molecules available.