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MMsINC code: MMs02356942

Type: Neutral
Formula: C₁₅H₁₀O₂S

SMILES:

s1cc(-c2c3c(ccc2)cccc3)c(c1)C(O)=O

InChI:

InChI=1/C15H10O2S/c16-15(17)14-9-18-8-13(14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5961 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -5.31229	SlogP: 4.2665	Reactive groups: 0

Topological Properties
Globularity: 0.202185	Sterimol/B1: 2.69068	Sterimol/B2: 3.25607	Sterimol/B3: 4.50692
Sterimol/B4: 6.94555	Sterimol/L: 11.6564

Surface and Volume Properties
Accessible surface: 441.969	Positive charged surface: 204.191	Negative charged surface: 231.11	Volume: 233.625
Hydrophobic surface: 366.116	Hydrophilic surface: 75.853

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

MMs02356943
NCID-ZINC01734664