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MMsINC code: MMs00849363

Type: Neutral
Formula: C₁₄H₁₈O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)C1CCCCC1

InChI:

InChI=1/C14H18O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1593 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -3.79086	SlogP: 4.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0479638	Sterimol/B1: 2.362	Sterimol/B2: 3.29515	Sterimol/B3: 3.33116
Sterimol/B4: 4.90245	Sterimol/L: 16.559

Surface and Volume Properties
Accessible surface: 483.613	Positive charged surface: 317.818	Negative charged surface: 165.795	Volume: 250.375
Hydrophobic surface: 358.92	Hydrophilic surface: 124.693

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

MMs00849364
CHEMDIV-ZINC00309771