MMsINC Database Search


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MMsINC code: MMs02479179

Type: Neutral
Formula: C₁₉H₂₈OS

SMILES:

S(=O)(C1CCCCCCCCCCC1=C)c1ccccc1

InChI:

InChI=1/C19H28OS/c1-17-13-9-6-4-2-3-5-7-12-16-19(17)21(20)18-14-10-8-11-15-18/h8,10-11,14-15,19H,1-7,9,12-13,16H2/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.424 kcal/mol

Physical Properties
Molecular Weight: 304.498 g/mol	logS: -6.22171	SlogP: 5.6336	Reactive groups: 0

Topological Properties
Globularity: 0.174511	Sterimol/B1: 2.097	Sterimol/B2: 4.93073	Sterimol/B3: 5.11351
Sterimol/B4: 6.64009	Sterimol/L: 14.1706

Surface and Volume Properties
Accessible surface: 526.857	Positive charged surface: 362.365	Negative charged surface: 164.492	Volume: 325
Hydrophobic surface: 474.039	Hydrophilic surface: 52.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.