MMsINC Database Search


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MMsINC code: MMs02791996

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

SCc1cc(ccc1)-c1cc(ccc1)CC(O)=O

InChI:

InChI=1/C15H14O2S/c16-15(17)9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-18/h1-8,18H,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7932 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.80415	SlogP: 3.67687	Reactive groups: 1

Topological Properties
Globularity: 0.0487554	Sterimol/B1: 2.35151	Sterimol/B2: 2.5631	Sterimol/B3: 4.17931
Sterimol/B4: 7.4123	Sterimol/L: 15.0005

Surface and Volume Properties
Accessible surface: 496.203	Positive charged surface: 266.104	Negative charged surface: 219.028	Volume: 250
Hydrophobic surface: 340.052	Hydrophilic surface: 156.151

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

MMs02791997
PUBCHEM-ZINC01258302