MMsINC Database Search


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MMsINC code: MMs03232336

Type: Neutral
Formula: C₂₀H₂₆OS

SMILES:

S(c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C20H26OS/c1-19(2,3)16-12-15(22-14-10-8-7-9-11-14)13-17(18(16)21)20(4,5)6/h7-13,21H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.678 kcal/mol

Physical Properties
Molecular Weight: 314.493 g/mol	logS: -7.28045	SlogP: 6.1384	Reactive groups: 0

Topological Properties
Globularity: 0.175014	Sterimol/B1: 2.47594	Sterimol/B2: 3.88491	Sterimol/B3: 4.47243
Sterimol/B4: 9.66653	Sterimol/L: 13.7118

Surface and Volume Properties
Accessible surface: 570.23	Positive charged surface: 341.242	Negative charged surface: 228.988	Volume: 331
Hydrophobic surface: 422.242	Hydrophilic surface: 147.988

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.