MMsINC Database Search


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

MMsINC code: MMs03087443

Type: Neutral
Formula: C₁₅H₂₀O₂S

SMILES:

s1c(C)c(C=2C(CCCC=2C)C)c(C(O)=O)c1C

InChI:

InChI=1/C15H20O2S/c1-8-6-5-7-9(2)12(8)13-10(3)18-11(4)14(13)15(16)17/h8H,5-7H2,1-4H3,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.239 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -4.53942	SlogP: 4.65664	Reactive groups: 0

Topological Properties
Globularity: 0.356139	Sterimol/B1: 2.18737	Sterimol/B2: 3.98313	Sterimol/B3: 5.12347
Sterimol/B4: 7.23111	Sterimol/L: 12.3159

Surface and Volume Properties
Accessible surface: 463.355	Positive charged surface: 290.143	Negative charged surface: 173.212	Volume: 262.875
Hydrophobic surface: 377.949	Hydrophilic surface: 85.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03087444
PUBCHEM-ZINC04019227