MMsINC Database Search


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MMsINC code: MMs02792529

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4195 kcal/mol

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

Topological Properties
Globularity: 0.0211715	Sterimol/B1: 2.84287	Sterimol/B2: 3.06812	Sterimol/B3: 3.13999
Sterimol/B4: 5.09444	Sterimol/L: 19.4292

Surface and Volume Properties
Accessible surface: 547.639	Positive charged surface: 299.516	Negative charged surface: 237.315	Volume: 285.25
Hydrophobic surface: 388.285	Hydrophilic surface: 159.354

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

MMs02792530
PUBCHEM-ZINC01260141