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MMsINC code: MMs01367522

Type: Neutral
Formula: C₁₅H₁₁NO₂S

SMILES:

S(Cc1ccc(cc1)C#N)c1ccccc1C(O)=O

InChI:

InChI=1/C15H11NO2S/c16-9-11-5-7-12(8-6-11)10-19-14-4-2-1-3-13(14)15(17)18/h1-8H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2453 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -4.49451	SlogP: 3.81518	Reactive groups: 0

Topological Properties
Globularity: 0.063187	Sterimol/B1: 3.35982	Sterimol/B2: 3.62699	Sterimol/B3: 3.63222
Sterimol/B4: 6.47174	Sterimol/L: 16.1785

Surface and Volume Properties
Accessible surface: 499.372	Positive charged surface: 257.849	Negative charged surface: 241.523	Volume: 249.75
Hydrophobic surface: 309.557	Hydrophilic surface: 189.815

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

MMs01367523
ENAMINE-ZINC03316900