MMsINC Database Search


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MMsINC code: MMs02314525

Type: Neutral
Formula: C₂₁H₂₈OS

SMILES:

S(Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C21H28OS/c1-20(2,3)17-12-15(13-18(19(17)22)21(4,5)6)14-23-16-10-8-7-9-11-16/h7-13,22H,14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.885 kcal/mol

Physical Properties
Molecular Weight: 328.52 g/mol	logS: -7.22449	SlogP: 6.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0994548	Sterimol/B1: 2.42945	Sterimol/B2: 3.61525	Sterimol/B3: 4.12525
Sterimol/B4: 9.76649	Sterimol/L: 15.2816

Surface and Volume Properties
Accessible surface: 611.22	Positive charged surface: 374.463	Negative charged surface: 236.757	Volume: 352.25
Hydrophobic surface: 462.623	Hydrophilic surface: 148.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.