MMsINC Database Search


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MMsINC code: MMs03150281

Type: Neutral
Formula: C₁₉H₂₄OS

SMILES:

s1c(C(=O)c2ccccc2)c(cc1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C19H24OS/c1-18(2,3)14-12-15(19(4,5)6)21-17(14)16(20)13-10-8-7-9-11-13/h7-12H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6758 kcal/mol

Physical Properties
Molecular Weight: 300.466 g/mol	logS: -5.88919	SlogP: 5.5741	Reactive groups: 0

Topological Properties
Globularity: 0.15133	Sterimol/B1: 2.37347	Sterimol/B2: 2.50099	Sterimol/B3: 5.29677
Sterimol/B4: 7.51368	Sterimol/L: 14.4975

Surface and Volume Properties
Accessible surface: 536.099	Positive charged surface: 322.171	Negative charged surface: 213.927	Volume: 315.875
Hydrophobic surface: 419.599	Hydrophilic surface: 116.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.