MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02479178

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)=108.66 kcal/mol

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

Topological Properties
Globularity: 0.167479	Sterimol/B1: 2.097	Sterimol/B2: 4.88834	Sterimol/B3: 5.14696
Sterimol/B4: 6.562	Sterimol/L: 14.178

Surface and Volume Properties
Accessible surface: 528.829	Positive charged surface: 359.243	Negative charged surface: 169.586	Volume: 324
Hydrophobic surface: 473.43	Hydrophilic surface: 55.399

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.