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MMsINC code: MMs01528667

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

s1c2CCCCCCc2cc1C(O)=O

InChI:

InChI=1/C11H14O2S/c12-11(13)10-7-8-5-3-1-2-4-6-9(8)14-10/h7H,1-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6014 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -3.2802	SlogP: 3.10524	Reactive groups: 0

Topological Properties
Globularity: 0.124757	Sterimol/B1: 2.5593	Sterimol/B2: 3.07117	Sterimol/B3: 4.14228
Sterimol/B4: 4.9498	Sterimol/L: 12.076

Surface and Volume Properties
Accessible surface: 388.135	Positive charged surface: 247.144	Negative charged surface: 140.991	Volume: 196.75
Hydrophobic surface: 288.264	Hydrophilic surface: 99.871

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

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Ions/Tautomers related molecules

MMs01528668
ENAMINE-ZINC03887524