MMsINC Database Search


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MMsINC code: MMs00733606

Type: Neutral
Formula: C₁₉H₂₆OS

SMILES:

S(C(C)C)CCCCCCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H26OS/c1-16(2)21-15-8-4-3-7-14-20-19-13-9-11-17-10-5-6-12-18(17)19/h5-6,9-13,16H,3-4,7-8,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7292 kcal/mol

Physical Properties
Molecular Weight: 302.482 g/mol	logS: -5.76652	SlogP: 5.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0136659	Sterimol/B1: 2.36961	Sterimol/B2: 3.71424	Sterimol/B3: 4.43733
Sterimol/B4: 5.5554	Sterimol/L: 21.1544

Surface and Volume Properties
Accessible surface: 627.424	Positive charged surface: 419.647	Negative charged surface: 197.768	Volume: 325.5
Hydrophobic surface: 557.389	Hydrophilic surface: 70.035

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.