MMsINC Database Search


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

MMsINC code: MMs03941706

Type: Neutral
Formula: C₁₃H₁₈OS

SMILES:

S(CCCC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C13H18OS/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3141 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -3.96452	SlogP: 4.1715	Reactive groups: 0

Topological Properties
Globularity: 0.0164571	Sterimol/B1: 2.37575	Sterimol/B2: 2.37631	Sterimol/B3: 2.98244
Sterimol/B4: 5.76254	Sterimol/L: 16.0966

Surface and Volume Properties
Accessible surface: 478.006	Positive charged surface: 305.946	Negative charged surface: 172.06	Volume: 233.5
Hydrophobic surface: 365.833	Hydrophilic surface: 112.173

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.