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MMsINC code: MMs03640146

Type: Neutral
Formula: C₂₀H₁₃NO₂S

SMILES:

s1c2c(nc1\C=C\c1ccc(cc1)C(O)=O)c1c(cc2)cccc1

InChI:

InChI=1/C20H13NO2S/c22-20(23)15-8-5-13(6-9-15)7-12-18-21-19-16-4-2-1-3-14(16)10-11-17(19)24-18/h1-12H,(H,22,23)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5895 kcal/mol

Physical Properties
Molecular Weight: 331.395 g/mol	logS: -5.99637	SlogP: 5.3181	Reactive groups: 0

Topological Properties
Globularity: 2.00234e-07	Sterimol/B1: 2.18123	Sterimol/B2: 2.18877	Sterimol/B3: 3.32578
Sterimol/B4: 6.58852	Sterimol/L: 18.9581

Surface and Volume Properties
Accessible surface: 577.63	Positive charged surface: 278.044	Negative charged surface: 288.515	Volume: 309.625
Hydrophobic surface: 456.445	Hydrophilic surface: 121.185

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03640147
PUBCHEM-ZINC06252850