MMsINC Database Search


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MMsINC code: MMs01940031

Type: Neutral
Formula: C₁₃H₁₈O₂S

SMILES:

s1c2CCCCCc2cc1CCCC(O)=O

InChI:

InChI=1/C13H18O2S/c14-13(15)8-4-6-11-9-10-5-2-1-3-7-12(10)16-11/h9H,1-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9246 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -2.91014	SlogP: 3.42421	Reactive groups: 0

Topological Properties
Globularity: 0.0622373	Sterimol/B1: 3.10399	Sterimol/B2: 3.1311	Sterimol/B3: 3.73316
Sterimol/B4: 4.95236	Sterimol/L: 15.6065

Surface and Volume Properties
Accessible surface: 467.331	Positive charged surface: 328.939	Negative charged surface: 138.391	Volume: 233.875
Hydrophobic surface: 367.053	Hydrophilic surface: 100.278

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01940032
IBS-ZINC05341652