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MMsINC code: MMs02791581

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

S(CC)c1ccc(cc1)-c1ccccc1CCC(O)=O

InChI:

InChI=1/C17H18O2S/c1-2-20-15-10-7-14(8-11-15)16-6-4-3-5-13(16)9-12-17(18)19/h3-8,10-11H,2,9,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0782 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -5.07266	SlogP: 4.48277	Reactive groups: 0

Topological Properties
Globularity: 0.102749	Sterimol/B1: 2.84	Sterimol/B2: 4.44027	Sterimol/B3: 4.59368
Sterimol/B4: 6.44582	Sterimol/L: 15.3636

Surface and Volume Properties
Accessible surface: 539.866	Positive charged surface: 313.702	Negative charged surface: 222.61	Volume: 283
Hydrophobic surface: 387.944	Hydrophilic surface: 151.922

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

MMs02791582
PUBCHEM-ZINC01257247