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MMsINC code: MMs02480967

Type: Neutral
Formula: C₁₈H₁₂O₃S

SMILES:

S1c2c(cccc2)C(=O)C(\C=C/C(O)=O)=C1c1ccccc1

InChI:

InChI=1/C18H12O3S/c19-16(20)11-10-14-17(21)13-8-4-5-9-15(13)22-18(14)12-6-2-1-3-7-12/h1-11H,(H,19,20)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5985 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -5.11484	SlogP: 4.0271	Reactive groups: 1

Topological Properties
Globularity: 0.0955834	Sterimol/B1: 2.72851	Sterimol/B2: 3.61822	Sterimol/B3: 4.31969
Sterimol/B4: 6.7306	Sterimol/L: 14.4026

Surface and Volume Properties
Accessible surface: 501.855	Positive charged surface: 260.998	Negative charged surface: 240.856	Volume: 280.75
Hydrophobic surface: 370.873	Hydrophilic surface: 130.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02480968
NCID-ZINC05618613