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MMsINC code: MMs02271398

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C14H13NO2S/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0715 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.86446	SlogP: 3.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0513713	Sterimol/B1: 2.49469	Sterimol/B2: 2.88589	Sterimol/B3: 4.64963
Sterimol/B4: 4.7227	Sterimol/L: 17.2123

Surface and Volume Properties
Accessible surface: 481.995	Positive charged surface: 269.384	Negative charged surface: 212.612	Volume: 244.5
Hydrophobic surface: 291.462	Hydrophilic surface: 190.533

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02271399
NCID-ZINC01624335