MMsINC Database Search


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

MMsINC code: MMs02326934

Type: Neutral
Formula: C₁₅H₁₆S

SMILES:

S(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C15H16S/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.874 kcal/mol

Physical Properties
Molecular Weight: 228.359 g/mol	logS: -4.17969	SlogP: 4.42887	Reactive groups: 0

Topological Properties
Globularity: 0.0301715	Sterimol/B1: 2.43669	Sterimol/B2: 3.61724	Sterimol/B3: 3.61801
Sterimol/B4: 3.69395	Sterimol/L: 16.8234

Surface and Volume Properties
Accessible surface: 496.105	Positive charged surface: 285.781	Negative charged surface: 210.324	Volume: 244
Hydrophobic surface: 460.914	Hydrophilic surface: 35.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.